N-[2-(1H-imidazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 448394
• 分子式: C12H14F3N5
• 平均质量: 285.2682696
• 单一同位素质量: 285.12013013
• SMILES: C(F)(F)(F)CCc1nc(ncc1)NCCc1nc[nH]c1
• Canonical SMILES: FC(CCc1ccnc(n1)NCCc1c[nH]cn1)(F)F
• InChI: InChI=1S/C12H14F3N5/c13-12(14,15)4-1-9-2-5-17-11(20-9)18-6-3-10-7-16-8-19-10/h2,5,7-8H,1,3-4,6H2,(H,16,19)(H,17,18,20)
• InChIKey: JPFFTOXRJKURIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72776425
• LogD (pH = 7.4): 1.5202392
• Log P: 1.5924236
• 摩尔折射率: 69.2094 cm^3
• 极化性: 24.528522 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.426859

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.19
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6