N,2-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 804304
• 分子式: C7H8F3N3
• 平均质量: 191.1537296
• 单一同位素质量: 191.06703193
• SMILES: c1c(nc(nc1C(F)(F)F)C)NC
• Canonical SMILES: CNc1nc(C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C7H8F3N3/c1-4-12-5(7(8,9)10)3-6(11-2)13-4/h3H,1-2H3,(H,11,12,13)
• InChIKey: SQBFGPDVSMJSRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
• 别名: 6-(TRIFLUOROMETHYL)-N,2-DIMETHYLPYRIMIDIN-4-AMINE

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9973693
• LogD (pH = 7.4): 2.0030742
• Log P: 2.0031474
• 摩尔折射率: 43.4557 cm^3
• 极化性: 14.622219 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%