N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 648237
• 分子式: C14H15F3N4
• 平均质量: 296.2909096
• 单一同位素质量: 296.12488116
• SMILES: C(c1nc(ncc1)NC(Cc1ncccc1C)C)(F)(F)F
• Canonical SMILES: CC(Cc1ncccc1C)Nc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N4/c1-9-4-3-6-18-11(9)8-10(2)20-13-19-7-5-12(21-13)14(15,16)17/h3-7,10H,8H2,1-2H3,(H,19,20,21)
• InChIKey: QYGKYMHNJRSRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.765707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7431674
• LogD (pH = 7.4): 3.2086704
• Log P: 3.2202802
• 摩尔折射率: 74.5567 cm^3
• 极化性: 26.696619 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.94
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5