5-methyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrimidin-2-amine

• ChemBase编号: 588684
• 分子式: C12H14F3N5
• 平均质量: 285.2682696
• 单一同位素质量: 285.12013013
• SMILES: c1(nn(c(c1)C)CCNc1ncc(cn1)C)C(F)(F)F
• Canonical SMILES: Cc1cnc(nc1)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C12H14F3N5/c1-8-6-17-11(18-7-8)16-3-4-20-9(2)5-10(19-20)12(13,14)15/h5-7H,3-4H2,1-2H3,(H,16,17,18)
• InChIKey: QMMIMJONUSPACZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.682887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4052825
• LogD (pH = 7.4): 2.4075332
• Log P: 2.407562
• 摩尔折射率: 81.6471 cm^3
• 极化性: 24.440947 Å^3
• 极化表面积: 55.63 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: 2.37
• LOG S: -3.31
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5