4,6-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 574109
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H22N4O3/c1-11-7-8-14-5-4-6-15(17(14)21-11)26-10-9-20-18(24)16-12(2)22-19(25)23-13(16)3/h4-8,12H,9-10H2,1-3H3,(H,20,24)(H2,22,23,25)
• InChIKey: JTHGOGSGMIGYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.708886
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.48250726
• LogD (pH = 7.4): 0.4863585
• Log P: 0.48640972
• 摩尔折射率: 97.8361 cm^3
• 极化性: 38.540886 Å^3
• 极化表面积: 92.35 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: 4
• 质子供体: 3
• Log P: 1.76
• LOG S: -3.29
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5