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

• ChemBase编号: 529536
• 分子式: C10H10F3N5
• 平均质量: 257.2151096
• 单一同位素质量: 257.08883001
• SMILES: C(c1nc(ncc1)NCCc1nc[nH]c1)(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)NCCc1c[nH]cn1)(F)F
• InChI: InChI=1S/C10H10F3N5/c11-10(12,13)8-2-4-16-9(18-8)15-3-1-7-5-14-6-17-7/h2,4-6H,1,3H2,(H,14,17)(H,15,16,18)
• InChIKey: YCPIWRPZBWNCDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.378214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5397932
• LogD (pH = 7.4): 1.3174942
• Log P: 1.3894861
• 摩尔折射率: 60.2084 cm^3
• 极化性: 20.98993 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.49
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5