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

• ChemBase编号: 755304
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H18F3N3O2/c1-9-13(10(2)21-15(24)20-9)14(23)22(3)8-11-6-4-5-7-12(11)16(17,18)19/h4-7,9H,8H2,1-3H3,(H2,20,21,24)
• InChIKey: XCVDSVSYXQZNDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.009285
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3793322
• LogD (pH = 7.4): 1.3793235
• Log P: 1.379333
• 摩尔折射率: 84.2541 cm^3
• 极化性: 30.642607 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.49
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3