3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4-[(2-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 489315
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(C(=O)N1Cc2c([nH]cn2)CC1)C1N(Cc2c(C)cccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)nc[nH]2)Cc1ccccc1C
• InChI: InChI=1S/C20H25N5O2/c1-14-4-2-3-5-15(14)11-24-9-7-21-20(27)18(24)10-19(26)25-8-6-16-17(12-25)23-13-22-16/h2-5,13,18H,6-12H2,1H3,(H,21,27)(H,22,23)
• InChIKey: HNXXDAMCOYPIEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4-[(2-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4-[(2-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(2-methylbenzyl)-3-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.435231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6608555
• LogD (pH = 7.4): 0.033759777
• Log P: 0.13728079
• 摩尔折射率: 102.964 cm^3
• 极化性: 39.403122 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.92
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4