N2-(5-ethylpyrimidin-2-yl)-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 581841
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(ncc(cn1)CC)NCCNc1nccc(c1)C
• Canonical SMILES: CCc1cnc(nc1)NCCNc1nccc(c1)C
• InChI: InChI=1S/C14H19N5/c1-3-12-9-18-14(19-10-12)17-7-6-16-13-8-11(2)4-5-15-13/h4-5,8-10H,3,6-7H2,1-2H3,(H,15,16)(H,17,18,19)
• InChIKey: AWIBWBRHDBAHHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.872825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.96510774
• LogD (pH = 7.4): 2.0299618
• Log P: 2.323995
• 摩尔折射率: 79.9849 cm^3
• 极化性: 28.564798 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: 2.52
• LOG S: -3.23
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6