2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase编号: 480159
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: n1c(nc(c(c1)C)CC)NCC(c1cc(C(F)(F)F)ccc1)O
• Canonical SMILES: CCc1nc(NCC(c2cccc(c2)C(F)(F)F)O)ncc1C
• InChI: InChI=1S/C16H18F3N3O/c1-3-13-10(2)8-20-15(22-13)21-9-14(23)11-5-4-6-12(7-11)16(17,18)19/h4-8,14,23H,3,9H2,1-2H3,(H,20,21,22)
• InChIKey: BKAQFSDVVZXFHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC传统名: 2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethanol
• 别名: 2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.990486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5058472
• LogD (pH = 7.4): 3.5184503
• Log P: 3.5186136
• 摩尔折射率: 83.6705 cm^3
• 极化性: 30.020082 Å^3
• 极化表面积: 58.04 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: 3
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.68
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 6