2-tert-butyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

• ChemBase编号: 787679
• 分子式: C11H14F3N3O2
• 平均质量: 277.2429696
• 单一同位素质量: 277.10381136
• SMILES: n1c(c(C(=O)NCC(F)(F)F)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCC(F)(F)F
• InChI: InChI=1S/C11H14F3N3O2/c1-10(2,3)9-15-4-6(8(19)17-9)7(18)16-5-11(12,13)14/h4H,5H2,1-3H3,(H,16,18)(H,15,17,19)
• InChIKey: YSUISBIRJRSCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.878671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2876594
• LogD (pH = 7.4): 3.2875228
• Log P: 3.2876627
• 摩尔折射率: 62.7687 cm^3
• 极化性: 22.514421 Å^3
• 极化表面积: 75.11 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: -2.89
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4