N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 352557
• 分子式: C15H15F3N4O2
• 平均质量: 340.3004096
• 单一同位素质量: 340.1147104
• SMILES: C(c1ccc(cc1)C(CNC(=O)c1cnc(nc1)NC)O)(F)(F)F
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCC(c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C15H15F3N4O2/c1-19-14-21-6-10(7-22-14)13(24)20-8-12(23)9-2-4-11(5-3-9)15(16,17)18/h2-7,12,23H,8H2,1H3,(H,20,24)(H,19,21,22)
• InChIKey: OXRUAHHDXHWVQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.538433
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.247506
• LogD (pH = 7.4): 1.2476012
• Log P: 1.2476026
• 摩尔折射率: 83.386 cm^3
• 极化性: 29.48843 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.6
• LOG S: -2.19
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6