N2-(5,6-dimethylpyrimidin-4-yl)-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine

• ChemBase编号: 598582
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(c(ncnc1C)NCCNc1c(cncc1)C)C
• Canonical SMILES: Cc1cnccc1NCCNc1ncnc(c1C)C
• InChI: InChI=1S/C14H19N5/c1-10-8-15-5-4-13(10)16-6-7-17-14-11(2)12(3)18-9-19-14/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)(H,17,18,19)
• InChIKey: UMLBBFAQHMXLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(5,6-dimethylpyrimidin-4-yl)-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• IUPAC传统名: N2-(5,6-dimethylpyrimidin-4-yl)-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• 别名: (5,6-dimethylpyrimidin-4-yl){2-[(3-methylpyridin-4-yl)amino]ethyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19670801
• LogD (pH = 7.4): 0.38595638
• Log P: 1.3320106
• 摩尔折射率: 80.0294 cm^3
• 极化性: 28.481358 Å^3
• 极化表面积: 62.73 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: 2.59
• LOG S: -2.19
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5