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

• ChemBase编号: 572538
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1CCC1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CCC1)CCc1ccccn1
• InChI: InChI=1S/C21H24N4O3/c1-28-20-15(12-23-19(26)14-5-4-6-14)11-17-18(24-20)13-25(21(17)27)10-8-16-7-2-3-9-22-16/h2-3,7,9,11,14H,4-6,8,10,12-13H2,1H3,(H,23,26)
• InChIKey: CPOGJEYKRAVNMR-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)cyclobutanecarboxamide
• IUPAC传统名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.929027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2733427
• LogD (pH = 7.4): 1.3167319
• Log P: 1.3173165
• 摩尔折射率: 104.1323 cm^3
• 极化性: 39.818638 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: 0.39
• LOG S: -1.01
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7