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

• ChemBase编号: 746000
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1c(cc(nc1)OC)NCCNc1ncccc1C
• Canonical SMILES: COc1ncnc(c1)NCCNc1ncccc1C
• InChI: InChI=1S/C13H17N5O/c1-10-4-3-5-15-13(10)16-7-6-14-11-8-12(19-2)18-9-17-11/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)(H,14,17,18)
• InChIKey: XUJKIFGWJWIWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(6-methoxypyrimidin-4-yl)-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-(6-methoxypyrimidin-4-yl)-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: N-(6-methoxypyrimidin-4-yl)-N'-(3-methylpyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.013496
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.37306136
• LogD (pH = 7.4): 1.5466896
• Log P: 1.7184628
• 摩尔折射率: 77.4869 cm^3
• 极化性: 27.48648 Å^3
• 极化表面积: 71.96 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: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.58
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6