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

• ChemBase编号: 409545
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1c(c(c(cn1)C)O)C
• Canonical SMILES: Cc1cnc(c(c1O)C)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C15H15N3O2/c1-9-6-17-12(10(2)14(9)19)7-18-8-13-11(15(18)20)4-3-5-16-13/h3-6H,7-8H2,1-2H3,(H,17,19)
• InChIKey: WNSDHEULSSQSSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.791458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1942008
• LogD (pH = 7.4): 1.1975954
• Log P: 1.1978151
• 摩尔折射率: 74.8021 cm^3
• 极化性: 28.05335 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.21
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2