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

• ChemBase编号: 764753
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C19H19N5O4/c1-4-24-9-15-14(19(24)27)6-12(18(23-15)28-3)8-21-17(26)13-5-11(7-20)16(25)22-10(13)2/h5-6H,4,8-9H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: CHKWGCBGLSFZIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.876082
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.70215255
• LogD (pH = 7.4): -1.1837492
• Log P: -0.68633294
• 摩尔折射率: 102.5213 cm^3
• 极化性: 37.29796 Å^3
• 极化表面积: 124.42 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: 6
• 质子供体: 2
• Log P: -1.03
• LOG S: -2.68
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 5