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

• ChemBase编号: 829178
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1CC1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CC1)CCc1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-27-19-14(11-22-18(25)13-5-6-13)10-16-17(23-19)12-24(20(16)26)9-7-15-4-2-3-8-21-15/h2-4,8,10,13H,5-7,9,11-12H2,1H3,(H,22,25)
• InChIKey: PVEJIXNZBQSEHX-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)cyclopropanecarboxamide
• IUPAC传统名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopropanecarboxamide
• 别名: N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.915117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8287741
• LogD (pH = 7.4): 0.87216324
• Log P: 0.87274784
• 摩尔折射率: 99.5313 cm^3
• 极化性: 37.982704 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: -0.17
• LOG S: -1.74
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7