N-[(8-methoxyquinolin-5-yl)methyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 628947
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C19H20N4O4/c1-21(18(25)14-10-16(24)23(3)19(26)22(14)2)11-12-7-8-15(27-4)17-13(12)6-5-9-20-17/h5-10H,11H2,1-4H3
• InChIKey: GENRLMMZDHPIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,1,3-trimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5841182
• LogD (pH = 7.4): 0.5845482
• Log P: 0.58455366
• 摩尔折射率: 99.6807 cm^3
• 极化性: 38.70033 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.54
• 极化表面积: 86.43 Å^2
• 可自由旋转的化学键: 4