N-[2-(1H-imidazol-4-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 379131
• 分子式: C10H10F3N5
• 平均质量: 257.2151096
• 单一同位素质量: 257.08883001
• SMILES: n1c(C(F)(F)F)nccc1NCCc1nc[nH]c1
• Canonical SMILES: FC(c1nccc(n1)NCCc1c[nH]cn1)(F)F
• InChI: InChI=1S/C10H10F3N5/c11-10(12,13)9-16-4-2-8(18-9)15-3-1-7-5-14-6-17-7/h2,4-6H,1,3H2,(H,14,17)(H,15,16,18)
• InChIKey: MNVISUJTVCKOGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• 极化性: 20.99018 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.448658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74203074
• LogD (pH = 7.4): 1.61767
• Log P: 1.692362
• 摩尔折射率: 60.6088 cm^3

Provided by Chembridge

• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: -0.19
• LOG S: -1.76