2-tert-butyl-4-hydroxy-N-{[4-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 701251
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: n1c(c(C(=O)NCc2ccc(C(F)(F)F)cc2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-16(2,3)15-22-9-12(14(25)23-15)13(24)21-8-10-4-6-11(7-5-10)17(18,19)20/h4-7,9H,8H2,1-3H3,(H,21,24)(H,22,23,25)
• InChIKey: FJXORWLOWQHUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-{[4-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-{[4-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-[4-(trifluoromethyl)benzyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.884583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9446135
• LogD (pH = 7.4): 4.944479
• Log P: 4.9446173
• 摩尔折射率: 87.9049 cm^3
• 极化性: 31.857655 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 3.31
• LOG S: -4.6
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5