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

• ChemBase编号: 466003
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(C)(C)C)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(C)(C)C)CCc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c1-21(2,3)20(27)23-12-14-11-16-17(24-18(14)28-4)13-25(19(16)26)10-8-15-7-5-6-9-22-15/h5-7,9,11H,8,10,12-13H2,1-4H3,(H,23,27)
• InChIKey: SPEWUFDGLCRKIX-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-dimethylpropanamide
• 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-dimethylpropanamide
• 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-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.93656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8485143
• LogD (pH = 7.4): 1.8919035
• Log P: 1.892488
• 摩尔折射率: 105.8345 cm^3
• 极化性: 40.540348 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: 0.69
• LOG S: -1.28
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7