N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 556072
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1nc2ncccc2cc1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C20H19N5O3/c1-3-25-11-16-14(20(25)27)9-13(19(24-16)28-2)10-22-18(26)15-7-6-12-5-4-8-21-17(12)23-15/h4-9H,3,10-11H2,1-2H3,(H,22,26)
• InChIKey: KUKRTPFPVYPCAE-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)-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1,8-naphthyridine-2-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1,8-naphthyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.845516
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1294817
• LogD (pH = 7.4): 1.1294856
• Log P: 1.1294858
• 摩尔折射率: 103.8835 cm^3
• 极化性: 38.91989 Å^3
• 极化表面积: 97.31 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: 1
• Log P: 0.59
• LOG S: -2.46
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5