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2-hydroxypropane-1,2,3-tricarboxylic acid; 5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one
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ChemBase ID:
130421
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Molecular Formular:
C28H38N6O11S
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Molecular Mass:
666.69992
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Monoisotopic Mass:
666.23192707
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SMILES and InChIs
SMILES:
O=S(=O)(N1CCN(C)CC1)c1cc(c2nc(=O)c3c([nH]2)c(nn3C)CCC)c(OCC)cc1.O=C(O)C(O)(CC(=O)O)CC(=O)O
Canonical SMILES:
OC(=O)CC(C(=O)O)(CC(=O)O)O.CCCc1nn(c2c1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C
InChI:
InChI=1S/C22H30N6O4S.C6H8O7/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey:
DEIYFTQMQPDXOT-UHFFFAOYSA-N
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Cite this record
CBID:130421 http://www.chembase.cn/molecule-130421.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-hydroxypropane-1,2,3-tricarboxylic acid; 5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-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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Brand Name
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Synonyms
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CAS Number
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PubChem SID
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CHEBI ID
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ATC CODE
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CHEMBL
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Chemspider ID
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DrugBank ID
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KEGG ID
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Unique Ingredient Identifier
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Wikipedia Title
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Medline Plus
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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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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.2715216
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H Acceptors
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8
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H Donor
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1
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LogD (pH = 5.5)
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1.248865
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LogD (pH = 7.4)
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1.4989928
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Log P
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1.6464821
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Molar Refractivity
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139.4405 cm3
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Polarizability
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48.495518 Å3
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Polar Surface Area
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109.13 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent