[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methanamine

• ChemBase编号: 307504
• 分子式: C7H8F3N3
• 平均质量: 191.1537296
• 单一同位素质量: 191.06703193
• SMILES: C(c1nc(nc(c1)C)CN)(F)(F)F
• Canonical SMILES: NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C7H8F3N3/c1-4-2-5(7(8,9)10)13-6(3-11)12-4/h2H,3,11H2,1H3
• InChIKey: XUTNJYLLZGPDTJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1196145-27-3
• MDL号: MFCD09864354

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.049975
• LogD (pH = 7.4): 0.6363098
• Log P: 1.1113944
• 摩尔折射率: 40.8996 cm^3
• 极化性: 14.953524 Å^3
• 极化表面积: 51.8 Å^2