6-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 792485
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C1N(Cc2ccccc2n2ccnc2C)Cc2c1cccn2
• InChI: InChI=1S/C18H16N4O/c1-13-19-9-10-22(13)17-7-3-2-5-14(17)11-21-12-16-15(18(21)23)6-4-8-20-16/h2-10H,11-12H2,1H3
• InChIKey: ZYEFSTJHVJFUQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.968372
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.54477113
• LogD (pH = 7.4): 1.3633631
• Log P: 1.4969673
• 摩尔折射率: 97.807 cm^3
• 极化性: 33.655754 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3