5-methyl-N4-{[3-(trifluoromethoxy)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 319094
• 分子式: C13H13F3N4O
• 平均质量: 298.2637296
• 单一同位素质量: 298.10414572
• SMILES: n1c(c(cnc1N)C)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: Nc1ncc(c(n1)NCc1cccc(c1)OC(F)(F)F)C
• InChI: InChI=1S/C13H13F3N4O/c1-8-6-19-12(17)20-11(8)18-7-9-3-2-4-10(5-9)21-13(14,15)16/h2-6H,7H2,1H3,(H3,17,18,19,20)
• InChIKey: QYUXRSBJYLPJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N4-{[3-(trifluoromethoxy)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N4-{[3-(trifluoromethoxy)phenyl]methyl}pyrimidine-2,4-diamine
• 别名: 5-methyl-N~4~-[3-(trifluoromethoxy)benzyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.642223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3657796
• LogD (pH = 7.4): 3.442053
• Log P: 3.6358373
• 摩尔折射率: 70.6001 cm^3
• 极化性: 25.892365 Å^3
• 极化表面积: 73.06 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: 3.6
• LOG S: -3.52
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5