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5-(5-{[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonyl}-2-ethoxyphenyl)-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one
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ChemBase ID:
125658
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Molecular Formular:
C23H32N6O4S
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Molecular Mass:
488.60298
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Monoisotopic Mass:
488.22057453
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SMILES and InChIs
SMILES:
O=S(=O)(c1cc(c2nc(=O)c3c([nH]2)c(nn3C)CCC)c(OCC)cc1)N1C[C@H](N[C@@H](C)C1)C
Canonical SMILES:
CCCc1nn(c2c1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1C[C@H](C)N[C@@H](C1)C)C
InChI:
InChI=1S/C23H32N6O4S/c1-6-8-18-20-21(28(5)27-18)23(30)26-22(25-20)17-11-16(9-10-19(17)33-7-2)34(31,32)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,30)/t14-,15+
InChIKey:
NFSWSZIPXJAYLR-GASCZTMLSA-N
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Cite this record
CBID:125658 http://www.chembase.cn/molecule-125658.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(5-{[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonyl}-2-ethoxyphenyl)-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one
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IUPAC Traditional name
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Synonyms
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Methisosildenafil
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Aildenafil
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rel-5-[5-[[(3R,5S)-3,5-Dimethyl-1-piperazinyl]sulfonyl]-2-ethoxyphenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one
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Aildenafil
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Dimethylsildenafil
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Methisosildenafil
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.9884095
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H Acceptors
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8
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H Donor
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2
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LogD (pH = 5.5)
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0.50509125
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LogD (pH = 7.4)
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1.7131164
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Log P
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1.6552975
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Molar Refractivity
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142.9834 cm3
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Polarizability
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50.329 Å3
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Polar Surface Area
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117.92 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Wikipedia
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Gratz, S., et al.: J. Pharm. Biomed. Anal., 36, 525 (2004)
- • Lai, K., et al.: J. Food Drug Anal., 14, 19 (2004)
- • Oh, S., et al.: J. Toxicol. Environ. Health, 69, 1951 (2004)
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PATENTS
PATENTS
PubChem Patent
Google Patent