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编号: 179463
• 分子式: C25H34N6O3
• 平均质量: 466.57586
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: 9.049396
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.48367733
• LogD (pH = 7.4): 1.1440243
• Log P: 1.3526708
• 摩尔折射率: 134.1753 cm^3
• 极化性: 50.081097 Å^3
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - V098017

Labelled Vardenafil analog.