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2-{2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl}-5-methyl-7-propyl-3H,4H-imidazo[4,3-f][1,2,4]triazin-4-one
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ChemBase ID:
179462
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Molecular Formular:
C25H34N6O3
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Molecular Mass:
466.57586
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Monoisotopic Mass:
466.26923898
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SMILES and InChIs
SMILES:
C1CN(CCN1CC(=O)c1ccc(c(c1)c1nn2c(c(=O)[nH]1)c(nc2CCC)C)OCC)CC
Canonical SMILES:
CCOc1ccc(cc1c1[nH]c(=O)c2n(n1)c(CCC)nc2C)C(=O)CN1CCN(CC1)CC
InChI:
InChI=1S/C25H34N6O3/c1-5-8-22-26-17(4)23-25(33)27-24(28-31(22)23)19-15-18(9-10-21(19)34-7-3)20(32)16-30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,27,28,33)
InChIKey:
XWSVFUHSNIIXMW-UHFFFAOYSA-N
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Cite this record
CBID:179462 http://www.chembase.cn/molecule-179462.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl}-5-methyl-7-propyl-3H,4H-imidazo[4,3-f][1,2,4]triazin-4-one
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IUPAC Traditional name
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2-{2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl}-5-methyl-7-propyl-3H-imidazo[4,3-f][1,2,4]triazin-4-one
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Synonyms
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2-[2-Ethoxy-5-[2-(4-ethyl-1-piperazinyl)acetyl]phenyl]-5-methyl-7-propyl-imidazo[5,1-f][1,2,4]triazin-4(1H)-one
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Vardenafil Acetyl Analogue
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CAS Number
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PubChem SID
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PubChem CID
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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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9.049396
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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-0.48367733
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LogD (pH = 7.4)
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1.1440243
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Log P
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1.3526708
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Molar Refractivity
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134.1753 cm3
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Polarizability
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50.081097 Å3
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Polar Surface Area
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92.06 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent