6-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 389232
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CN1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C16H17N3O2/c1-10-7-11(2)18-15(21-3)13(10)8-19-9-14-12(16(19)20)5-4-6-17-14/h4-7H,8-9H2,1-3H3
• InChIKey: WJISFBJEGRKLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.96803
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4476205
• LogD (pH = 7.4): 1.4742928
• Log P: 1.4746435
• 摩尔折射率: 79.6704 cm^3
• 极化性: 29.963663 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.86
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3