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

• ChemBase编号: 726620
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(ncc(cn1)CC)NCCNc1c(cncc1)C
• Canonical SMILES: CCc1cnc(nc1)NCCNc1ccncc1C
• InChI: InChI=1S/C14H19N5/c1-3-12-9-18-14(19-10-12)17-7-6-16-13-4-5-15-8-11(13)2/h4-5,8-10H,3,6-7H2,1-2H3,(H,15,16)(H,17,18,19)
• InChIKey: BOLRESVJBSAMCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.875375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7429309
• LogD (pH = 7.4): 0.7973066
• Log P: 1.7295376
• 摩尔折射率: 79.6714 cm^3
• 极化性: 28.56217 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: 2.54
• LOG S: -3.25
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6