N1-(5-methylpyridin-2-yl)-N3-(4-methylpyrimidin-2-yl)propane-1,3-diamine

• ChemBase编号: 387292
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(nc(ccn1)C)NCCCNc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNc1nccc(n1)C
• InChI: InChI=1S/C14H19N5/c1-11-4-5-13(18-10-11)15-7-3-8-16-14-17-9-6-12(2)19-14/h4-6,9-10H,3,7-8H2,1-2H3,(H,15,18)(H,16,17,19)
• InChIKey: OZUHHXPHXOCOHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(5-methylpyridin-2-yl)-N3-(4-methylpyrimidin-2-yl)propane-1,3-diamine
• IUPAC传统名: N1-(5-methylpyridin-2-yl)-N3-(4-methylpyrimidin-2-yl)propane-1,3-diamine
• 别名: (5-methylpyridin-2-yl){3-[(4-methylpyrimidin-2-yl)amino]propyl}amine

理论计算性质

JChem

• Acid pKa: 16.015976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31006217
• LogD (pH = 7.4): 1.4099582
• Log P: 1.557335
• 摩尔折射率: 79.7996 cm^3
• 极化性: 28.565388 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: 2.32
• LOG S: -3.06
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6