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

• ChemBase编号: 640834
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: C(c1c(C(CNC(=O)c2cnc(nc2)CC)O)cccc1)(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C16H16F3N3O2/c1-2-14-20-7-10(8-21-14)15(24)22-9-13(23)11-5-3-4-6-12(11)16(17,18)19/h3-8,13,23H,2,9H2,1H3,(H,22,24)
• InChIKey: SYTLWINBQRJFJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.089004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1898699
• LogD (pH = 7.4): 2.1898813
• Log P: 2.1898823
• 摩尔折射率: 82.4975 cm^3
• 极化性: 30.054255 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 1.41
• LOG S: -2.88
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6