N3-(5-ethylpyrimidin-2-yl)-N1-(5-methylpyridin-2-yl)propane-1,3-diamine

• ChemBase编号: 864703
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(ncc(cn1)CC)NCCCNc1ncc(cc1)C
• Canonical SMILES: CCc1cnc(nc1)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C15H21N5/c1-3-13-10-19-15(20-11-13)17-8-4-7-16-14-6-5-12(2)9-18-14/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,16,18)(H,17,19,20)
• InChIKey: NOBDIAPFAIFNMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(5-ethylpyrimidin-2-yl)-N1-(5-methylpyridin-2-yl)propane-1,3-diamine
• IUPAC传统名: N3-(5-ethylpyrimidin-2-yl)-N1-(5-methylpyridin-2-yl)propane-1,3-diamine
• 别名: (5-ethylpyrimidin-2-yl){3-[(5-methylpyridin-2-yl)amino]propyl}amine

理论计算性质

JChem

• Acid pKa: 16.509052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1625991
• LogD (pH = 7.4): 2.2369165
• Log P: 2.383955
• 摩尔折射率: 84.8503 cm^3
• 极化性: 30.407745 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.61
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 7