N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 616918
• 分子式: C12H14F3N5
• 平均质量: 285.2682696
• 单一同位素质量: 285.12013013
• SMILES: n1[nH]c(c(c1C)CCNc1nc(C(F)(F)F)ncc1)C
• Canonical SMILES: Cc1[nH]nc(c1CCNc1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C12H14F3N5/c1-7-9(8(2)20-19-7)3-5-16-10-4-6-17-11(18-10)12(13,14)15/h4,6H,3,5H2,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: KWMRKPXSBAFLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.276577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.463229
• LogD (pH = 7.4): 2.4669058
• Log P: 2.4669528
• 摩尔折射率: 71.6604 cm^3
• 极化性: 24.439272 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: 1.2
• LOG S: -2.9
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5