2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethan-1-amine

• ChemBase编号: 307043
• 分子式: C8H10F3N3
• 平均质量: 205.1803096
• 单一同位素质量: 205.082682
• SMILES: C(c1nc(nc(c1)C)CCN)(F)(F)F
• Canonical SMILES: NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C8H10F3N3/c1-5-4-6(8(9,10)11)14-7(13-5)2-3-12/h4H,2-3,12H2,1H3
• InChIKey: VASVEIQEERCESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethan-1-amine
• IUPAC传统名: 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanamine
• 别名: 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanamine

登记号

• MDL号: MFCD09971168

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8279183
• LogD (pH = 7.4): -0.6676675
• Log P: 1.3021747
• 摩尔折射率: 45.599 cm^3
• 极化性: 16.675308 Å^3
• 极化表面积: 51.8 Å^2