2-(2-ethoxy-5-{2-[4-(2H5)ethylpiperazin-1-yl]acetyl}phenyl)-5-methyl-7-propyl-3H,4H-imidazo[4,3-f][1,2,4]triazin-4-one

• ChemBase ID: 179463
• Molecular Formular: C25H34N6O3
• Molecular Mass: 466.57586
• Monoisotopic Mass: 466.26923898
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxy-5-{2-[4-(^2H₅)ethylpiperazin-1-yl]acetyl}phenyl)-5-methyl-7-propyl-3H,4H-imidazo[4,3-f][1,2,4]triazin-4-one
• IUPAC Traditional name: 2-(2-ethoxy-5-{2-[4-(^2H₅)ethylpiperazin-1-yl]acetyl}phenyl)-5-methyl-7-propyl-3H-imidazo[4,3-f][1,2,4]triazin-4-one
• Synonyms: 2-[2-Ethoxy-5-[2-(4-(ethyl-d5)-1-piperazinyl)acetyl]phenyl]-5-methyl-7-propyl-imidazo[5,1-f][1,2,4]triazin-4(1H)-one; Vardenafil Acetyl-d5 Analogue

Database IDs

• CAS Number: 1330171-51-1
• PubChem SID: 164235373
• PubChem CID: 71752930

CALCULATED PROPERTIES

• Acid pKa: 9.049396
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.48367733
• LogD (pH = 7.4): 1.1440243
• Log P: 1.3526708
• Molar Refractivity: 134.1753 cm^3
• Polarizability: 50.081097 Å^3
• Polar Surface Area: 92.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - V098017

Labelled Vardenafil analog.