2-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]aniline

• ChemBase编号: 848659
• 分子式: C13H12F3N3
• 平均质量: 267.2496896
• 单一同位素质量: 267.09833206
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3/c1-7-8(2)18-12(13(14,15)16)19-11(7)9-5-3-4-6-10(9)17/h3-6H,17H2,1-2H3
• InChIKey: CGZGIGJVHQDWQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]aniline
• IUPAC传统名: 2-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]aniline
• 别名: 2-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5823278
• LogD (pH = 7.4): 3.5833085
• Log P: 3.583321
• 摩尔折射率: 67.4542 cm^3
• 极化性: 25.149488 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.2
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 1