6-(aminomethyl)-N,2-dimethyl-N-{[3-(trifluoromethyl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 323658
• 分子式: C15H17F3N4
• 平均质量: 310.3174896
• 单一同位素质量: 310.14053122
• SMILES: c1(nc(nc(c1)CN)C)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: NCc1nc(C)nc(c1)N(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H17F3N4/c1-10-20-13(8-19)7-14(21-10)22(2)9-11-4-3-5-12(6-11)15(16,17)18/h3-7H,8-9,19H2,1-2H3
• InChIKey: DIAZUFXNGHIWDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N,2-dimethyl-N-{[3-(trifluoromethyl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N,2-dimethyl-N-{[3-(trifluoromethyl)phenyl]methyl}pyrimidin-4-amine
• 别名: 6-(aminomethyl)-N,2-dimethyl-N-[3-(trifluoromethyl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50079113
• LogD (pH = 7.4): 2.1839738
• Log P: 3.2789016
• 摩尔折射率: 80.6263 cm^3
• 极化性: 29.110695 Å^3
• 极化表面积: 55.04 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: 2.2
• LOG S: -2.33
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4