N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 479563
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H22N4O4/c1-5-23-9-14-13(19(23)26)7-12(18(22-14)27-4)8-20-16(24)15-10(2)6-11(3)21-17(15)25/h6-7H,5,8-9H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: CQVPQBIGRSKJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.034255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.102644205
• LogD (pH = 7.4): -0.10273039
• Log P: -0.10264105
• 摩尔折射率: 101.8248 cm^3
• 极化性: 37.413258 Å^3
• 极化表面积: 100.63 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: 2
• Log P: -0.13
• LOG S: -3.1
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5