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

• ChemBase编号: 452040
• 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)c1nc(ccc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cccc(n1)C)C1CCCC1
• InChI: InChI=1S/C21H24N4O3/c1-13-6-5-9-17(23-13)19(26)22-11-14-10-16-18(24-20(14)28-2)12-25(21(16)27)15-7-3-4-8-15/h5-6,9-10,15H,3-4,7-8,11-12H2,1-2H3,(H,22,26)
• InChIKey: DXGVQIMHNYXVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-methylpyridine-2-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-6-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.879183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7759926
• LogD (pH = 7.4): 1.7760893
• Log P: 1.7760907
• 摩尔折射率: 104.6455 cm^3
• 极化性: 39.539135 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.54
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5