6-[4-(pyridin-2-ylmethoxy)phenyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 446874
• 分子式: C19H15N3O2
• 平均质量: 317.3413
• 单一同位素质量: 317.11642674
• SMILES: N1(C(=O)c2c(C1)nccc2)c1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1N(Cc2c1cccn2)c1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C19H15N3O2/c23-19-17-5-3-11-21-18(17)12-22(19)15-6-8-16(9-7-15)24-13-14-4-1-2-10-20-14/h1-11H,12-13H2
• InChIKey: GWKGOCGARUCTCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.396101
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9665086
• LogD (pH = 7.4): 1.9747187
• Log P: 1.9748248
• 摩尔折射率: 88.9796 cm^3
• 极化性: 34.353786 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.28
• LOG S: -2.16
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4