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

• ChemBase编号: 620227
• 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)c1c(nccc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cccnc1C)C1CCCC1
• InChI: InChI=1S/C21H24N4O3/c1-13-16(8-5-9-22-13)19(26)23-11-14-10-17-18(24-20(14)28-2)12-25(21(17)27)15-6-3-4-7-15/h5,8-10,15H,3-4,6-7,11-12H2,1-2H3,(H,23,26)
• InChIKey: KAUKVXBPCGBHDJ-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)-2-methylpyridine-3-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methylpyridine-3-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.731173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.344674
• LogD (pH = 7.4): 1.3896333
• Log P: 1.3902403
• 摩尔折射率: 105.0175 cm^3
• 极化性: 39.534855 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