N1-(5-methylpyridin-2-yl)-N3-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine

• ChemBase编号: 412604
• 分子式: C14H16F3N5
• 平均质量: 311.3055496
• 单一同位素质量: 311.1357802
• SMILES: C(c1nc(ncc1)NCCCNc1ncc(cc1)C)(F)(F)F
• Canonical SMILES: Cc1ccc(nc1)NCCCNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5/c1-10-3-4-12(21-9-10)18-6-2-7-19-13-20-8-5-11(22-13)14(15,16)17/h3-5,8-9H,2,6-7H2,1H3,(H,18,21)(H,19,20,22)
• InChIKey: DSGHSPWIAPYOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(5-methylpyridin-2-yl)-N3-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine
• IUPAC传统名: N1-(5-methylpyridin-2-yl)-N3-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine
• 别名: (5-methylpyridin-2-yl)(3-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}propyl)amine

理论计算性质

JChem

• Acid pKa: 15.411152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4696052
• LogD (pH = 7.4): 2.5426416
• Log P: 2.6896636
• 摩尔折射率: 80.8098 cm^3
• 极化性: 27.939133 Å^3
• 极化表面积: 62.73 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: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.17
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 7