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

• ChemBase编号: 846013
• 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)c1cnc(cc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccc(nc1)C)C1CCCC1
• InChI: InChI=1S/C21H24N4O3/c1-13-7-8-14(10-22-13)19(26)23-11-15-9-17-18(24-20(15)28-2)12-25(21(17)27)16-5-3-4-6-16/h7-10,16H,3-6,11-12H2,1-2H3,(H,23,26)
• InChIKey: COMUNLHKHFJXPL-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-3-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.680639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3608692
• LogD (pH = 7.4): 1.3898568
• Log P: 1.3902403
• 摩尔折射率: 105.0175 cm^3
• 极化性: 39.53412 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: 2.05
• LOG S: -3.72
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5