N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 547584
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1C(C1)(C)C)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CC1(C)C)CCc1ccccn1
• InChI: InChI=1S/C22H26N4O3/c1-22(2)11-17(22)19(27)24-12-14-10-16-18(25-20(14)29-3)13-26(21(16)28)9-7-15-6-4-5-8-23-15/h4-6,8,10,17H,7,9,11-13H2,1-3H3,(H,24,27)
• InChIKey: WWNWMOSHNXTTBR-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)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.938887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4158403
• LogD (pH = 7.4): 1.4592295
• Log P: 1.4598141
• 摩尔折射率: 108.555 cm^3
• 极化性: 41.655422 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: 0.86
• LOG S: -1.51
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7