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

• ChemBase编号: 657239
• 分子式: C20H17N3O
• 平均质量: 315.36848
• 单一同位素质量: 315.13716218
• SMILES: N1(C(=O)c2c(C1)nccc2)c1ccc(cc1)CCc1ncccc1
• Canonical SMILES: O=C1N(Cc2c1cccn2)c1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C20H17N3O/c24-20-18-5-3-13-22-19(18)14-23(20)17-10-7-15(8-11-17)6-9-16-4-1-2-12-21-16/h1-5,7-8,10-13H,6,9,14H2
• InChIKey: LWNGSRJGOBMZBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.77
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.01

JChem

• 摩尔折射率: 92.3404 cm^3
• 极化性: 35.377754 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.389934
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4088593
• LogD (pH = 7.4): 2.7304535
• Log P: 2.7368298