2-[2-fluoro-3-(trifluoromethyl)phenyl]-N,6-dimethylpyrimidin-4-amine

• ChemBase编号: 747179
• 分子式: C13H11F4N3
• 平均质量: 285.2401528
• 单一同位素质量: 285.08891025
• SMILES: c1(c2c(c(C(F)(F)F)ccc2)F)nc(cc(n1)C)NC
• Canonical SMILES: CNc1cc(C)nc(n1)c1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C13H11F4N3/c1-7-6-10(18-2)20-12(19-7)8-4-3-5-9(11(8)14)13(15,16)17/h3-6H,1-2H3,(H,18,19,20)
• InChIKey: OENLLQIJAJUYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-3-(trifluoromethyl)phenyl]-N,6-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-[2-fluoro-3-(trifluoromethyl)phenyl]-N,6-dimethylpyrimidin-4-amine
• 别名: 2-[2-fluoro-3-(trifluoromethyl)phenyl]-N,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5836413
• LogD (pH = 7.4): 3.8034012
• Log P: 3.8070724
• 摩尔折射率: 79.4223 cm^3
• 极化性: 24.39577 Å^3
• 极化表面积: 37.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.72
• 极化表面积: 37.81 Å^2