5-methyl-N4-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 747758
• 分子式: C13H15F3N6
• 平均质量: 312.2936096
• 单一同位素质量: 312.13102917
• SMILES: n1c(c(cnc1N)C)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNc2nc(N)ncc2C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N6/c1-7-6-19-12(17)22-11(7)18-4-3-10-20-8(2)5-9(21-10)13(14,15)16/h5-6H,3-4H2,1-2H3,(H3,17,18,19,22)
• InChIKey: JDKDQDRHGMWKDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N4-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N4-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-2,4-diamine
• 别名: 5-methyl-N~4~-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.647774
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2208029
• LogD (pH = 7.4): 2.2469263
• Log P: 2.4514046
• 摩尔折射率: 78.5974 cm^3
• 极化性: 26.98819 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.94
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5