N-{3-[methyl(phenyl)amino]propyl}-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 454242
• 分子式: C15H17F3N4
• 平均质量: 310.3174896
• 单一同位素质量: 310.14053122
• SMILES: n1c(C(F)(F)F)nccc1NCCCN(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)CCCNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4/c1-22(12-6-3-2-4-7-12)11-5-9-19-13-8-10-20-14(21-13)15(16,17)18/h2-4,6-8,10H,5,9,11H2,1H3,(H,19,20,21)
• InChIKey: SHYWYAHFKMETQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[methyl(phenyl)amino]propyl}-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-{3-[methyl(phenyl)amino]propyl}-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-methyl-N-phenyl-N'-[2-(trifluoromethyl)pyrimidin-4-yl]propane-1,3-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6041288
• LogD (pH = 7.4): 3.8679538
• Log P: 3.8726068
• 摩尔折射率: 82.2472 cm^3
• 极化性: 28.83853 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.9
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7