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

• ChemBase编号: 697667
• 分子式: C12H13F3N6
• 平均质量: 298.2670296
• 单一同位素质量: 298.11537911
• SMILES: n1c(c(cnc1N)C)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNc2nc(N)ncc2C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N6/c1-6-4-18-11(16)21-10(6)17-5-9-19-7(2)3-8(20-9)12(13,14)15/h3-4H,5H2,1-2H3,(H3,16,17,18,21)
• InChIKey: RCQWSSKULSVVQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.236763
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0507114
• LogD (pH = 7.4): 2.0783484
• Log P: 2.2606242
• 摩尔折射率: 73.898 cm^3
• 极化性: 25.251795 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.16
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4