4-(1H-imidazol-4-yl)-6-methyl-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 426665
• 分子式: C17H16F3N5O2
• 平均质量: 379.3364496
• 单一同位素质量: 379.12560944
• SMILES: C1(=C(NC(=O)NC1c1nc[nH]c1)C)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1c[nH]cn1)C(=O)NCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H16F3N5O2/c1-9-13(14(25-16(27)24-9)12-7-21-8-23-12)15(26)22-6-10-3-2-4-11(5-10)17(18,19)20/h2-5,7-8,14H,6H2,1H3,(H,21,23)(H,22,26)(H2,24,25,27)
• InChIKey: ZUWGUFDVXXCBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-4-yl)-6-methyl-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-(1H-imidazol-4-yl)-6-methyl-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-(1H-imidazol-4-yl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.539726
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.08304268
• LogD (pH = 7.4): 0.6200441
• Log P: 0.63851315
• 摩尔折射率: 91.7291 cm^3
• 极化性: 33.425 Å^3
• 极化表面积: 98.91 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: 3
• 质子供体: 4
• Log P: 1.74
• LOG S: -3.45
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 4