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

• ChemBase编号: 531258
• 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(cc(nc1)C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cnc(cc1C)C)C1CCCC1
• InChI: InChI=1S/C22H26N4O3/c1-13-8-14(2)23-11-18(13)20(27)24-10-15-9-17-19(25-21(15)29-3)12-26(22(17)28)16-6-4-5-7-16/h8-9,11,16H,4-7,10,12H2,1-3H3,(H,24,27)
• InChIKey: JRISPLLHZWNXGL-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)-4,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4,6-dimethylpyridine-3-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-4,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.818226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6760552
• LogD (pH = 7.4): 1.8998157
• Log P: 1.9036617
• 摩尔折射率: 110.0587 cm^3
• 极化性: 41.29425 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: 2.51
• LOG S: -4.22
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5