4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine

• ChemBase编号: 640290
• 分子式: C12H10F3N3
• 平均质量: 253.2231096
• 单一同位素质量: 253.082682
• SMILES: c1(nc(nc(c1)C)N)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1nc(N)nc(c1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H10F3N3/c1-7-6-10(18-11(16)17-7)8-4-2-3-5-9(8)12(13,14)15/h2-6H,1H3,(H2,16,17,18)
• InChIKey: KSDCHSLWHMWLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
• 别名: 4-methyl-6-[2-(trifluoromethyl)phenyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.686987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9009461
• LogD (pH = 7.4): 2.941349
• Log P: 2.9418898
• 摩尔折射率: 62.6981 cm^3
• 极化性: 23.39296 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: 3.17
• LOG S: -3.76
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 1