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

• ChemBase编号: 444112
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H24N4O4/c1-6-24-10-15-14(19(24)26)8-13(18(22-15)28-5)9-21-17(25)16-11(2)7-12(3)23(4)20(16)27/h7-8H,6,9-10H2,1-5H3,(H,21,25)
• InChIKey: XUXMCDOZDQCBIH-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)-1,4,6-trimethyl-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)-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.907401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12103293
• LogD (pH = 7.4): 0.12103486
• Log P: 0.12103502
• 摩尔折射率: 106.7215 cm^3
• 极化性: 39.24569 Å^3
• 极化表面积: 91.84 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: 0.27
• LOG S: -3.54
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5