N2-(4-ethyl-5-methylpyrimidin-2-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 845854
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1c(nc(c(c1)C)CC)NCCNc1cnccc1
• Canonical SMILES: CCc1nc(NCCNc2cccnc2)ncc1C
• InChI: InChI=1S/C14H19N5/c1-3-13-11(2)9-18-14(19-13)17-8-7-16-12-5-4-6-15-10-12/h4-6,9-10,16H,3,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: ZVZGTZIZCRPBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(4-ethyl-5-methylpyrimidin-2-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-(4-ethyl-5-methylpyrimidin-2-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: (4-ethyl-5-methylpyrimidin-2-yl)[2-(pyridin-3-ylamino)ethyl]amine

理论计算性质

JChem

• Acid pKa: 16.057348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3137324
• LogD (pH = 7.4): 1.5979023
• Log P: 1.6034536
• 摩尔折射率: 79.2476 cm^3
• 极化性: 28.565382 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.88
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6