1,3-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 829649
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCOc1c2nc(ccc2ccc1)C)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1cc(=O)n(c(=O)n1C)C)ccc2
• InChI: InChI=1S/C19H20N4O4/c1-12-7-8-13-5-4-6-15(17(13)21-12)27-10-9-20-18(25)14-11-16(24)23(3)19(26)22(14)2/h4-8,11H,9-10H2,1-3H3,(H,20,25)
• InChIKey: RMRPCHZGHHFGKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.9450245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5655934
• LogD (pH = 7.4): 0.56944615
• Log P: 0.5694955
• 摩尔折射率: 98.8519 cm^3
• 极化性: 38.62682 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: 1.3
• LOG S: -3.0
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 5