5-fluoro-N2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 570470
• 分子式: C14H13F5N4
• 平均质量: 332.271836
• 单一同位素质量: 332.10603754
• SMILES: n1c(c(cnc1NCc1cc(C(F)(F)F)cc(c1)F)F)N(C)C
• Canonical SMILES: Fc1cc(CNc2ncc(c(n2)N(C)C)F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F5N4/c1-23(2)12-11(16)7-21-13(22-12)20-6-8-3-9(14(17,18)19)5-10(15)4-8/h3-5,7H,6H2,1-2H3,(H,20,21,22)
• InChIKey: AKICHTOCMRKBQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: 5-fluoro-N~2~-[3-fluoro-5-(trifluoromethyl)benzyl]-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.085875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6120243
• LogD (pH = 7.4): 3.7886872
• Log P: 3.7915266
• 摩尔折射率: 78.6233 cm^3
• 极化性: 26.690924 Å^3
• 极化表面积: 41.05 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: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.51
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5