N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methylpropanamide

• ChemBase编号: 630345
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(C)C)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(C)C)CCc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-13(2)18(25)22-11-14-10-16-17(23-19(14)27-3)12-24(20(16)26)9-7-15-6-4-5-8-21-15/h4-6,8,10,13H,7,9,11-12H2,1-3H3,(H,22,25)
• InChIKey: IXNFLRUEQXZURH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2925
• LogD (pH = 7.4): 1.3358892
• Log P: 1.3364737
• 摩尔折射率: 101.3335 cm^3
• 极化性: 38.70334 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.19
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7