N-[2-(pyridin-3-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 517611
• 分子式: C12H11F3N4
• 平均质量: 268.2377496
• 单一同位素质量: 268.09358103
• SMILES: n1c(C(F)(F)F)nccc1NCCc1cnccc1
• Canonical SMILES: FC(c1nccc(n1)NCCc1cccnc1)(F)F
• InChI: InChI=1S/C12H11F3N4/c13-12(14,15)11-18-7-4-10(19-11)17-6-3-9-2-1-5-16-8-9/h1-2,4-5,7-8H,3,6H2,(H,17,18,19)
• InChIKey: MWZWFAMCVNDHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(pyridin-3-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-(2-pyridin-3-ylethyl)-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.801046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3082533
• LogD (pH = 7.4): 2.563898
• Log P: 2.568793
• 摩尔折射率: 66.0749 cm^3
• 极化性: 23.145151 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: 0.69
• LOG S: -1.18
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5