4-(furan-3-yl)-N,6-dimethyl-2-oxo-N-(quinolin-6-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 646612
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C1(=C(NC(=O)NC1c1cocc1)C)C(=O)N(Cc1cc2c(nccc2)cc1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cocc1)C(=O)N(Cc1ccc2c(c1)cccn2)C)C
• InChI: InChI=1S/C21H20N4O3/c1-13-18(19(24-21(27)23-13)16-7-9-28-12-16)20(26)25(2)11-14-5-6-17-15(10-14)4-3-8-22-17/h3-10,12,19H,11H2,1-2H3,(H2,23,24,27)
• InChIKey: YGOXXUMOISXMIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-yl)-N,6-dimethyl-2-oxo-N-(quinolin-6-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-(furan-3-yl)-N,6-dimethyl-2-oxo-N-(quinolin-6-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-(3-furyl)-N,6-dimethyl-2-oxo-N-(quinolin-6-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.582687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1307206
• LogD (pH = 7.4): 1.1665685
• Log P: 1.1670498
• 摩尔折射率: 104.5791 cm^3
• 极化性: 40.70456 Å^3
• 极化表面积: 87.47 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.61
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 4