3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4,6-dimethyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 631102
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C1(C(=O)Nc2c1c(cc(c2)C)C)CC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)NC(=O)C2CC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H20N4O2/c1-10-5-11(2)17-12(18(24)21-14(17)6-10)7-16(23)22-4-3-13-15(8-22)20-9-19-13/h5-6,9,12H,3-4,7-8H2,1-2H3,(H,19,20)(H,21,24)
• InChIKey: AYUMJIQAYUFKQI-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)-4,6-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4,6-dimethyl-1,3-dihydroindol-2-one
• 别名: 4,6-dimethyl-3-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.29453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29397115
• LogD (pH = 7.4): 0.80860573
• Log P: 0.8252788
• 摩尔折射率: 92.4665 cm^3
• 极化性: 34.109554 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.93
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2