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

• ChemBase编号: 584043
• 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)CCC)OC)CCc1ncccc1
• Canonical SMILES: CCCC(=O)NCc1cc2c(nc1OC)CN(C2=O)CCc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-3-6-18(25)22-12-14-11-16-17(23-19(14)27-2)13-24(20(16)26)10-8-15-7-4-5-9-21-15/h4-5,7,9,11H,3,6,8,10,12-13H2,1-2H3,(H,22,25)
• InChIKey: ODASDPROUCCYEQ-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)butanamide
• IUPAC传统名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)butanamide
• 别名: N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.94018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1940824
• LogD (pH = 7.4): 1.2374716
• Log P: 1.2380562
• 摩尔折射率: 101.36 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.04
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8