N3-(5,6-dimethylpyrimidin-4-yl)-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase编号: 677798
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(c(ncnc1C)NCCCNc1cnccc1)C
• Canonical SMILES: Cc1ncnc(c1C)NCCCNc1cccnc1
• InChI: InChI=1S/C14H19N5/c1-11-12(2)18-10-19-14(11)17-8-4-7-16-13-5-3-6-15-9-13/h3,5-6,9-10,16H,4,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: DXMALEKXHWSGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(5,6-dimethylpyrimidin-4-yl)-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC传统名: N3-(5,6-dimethylpyrimidin-4-yl)-N1-(pyridin-3-yl)propane-1,3-diamine
• 别名: (5,6-dimethylpyrimidin-4-yl)[3-(pyridin-3-ylamino)propyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.017697526
• LogD (pH = 7.4): 0.8579688
• Log P: 0.878549
• 摩尔折射率: 79.8536 cm^3
• 极化性: 28.562588 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: 1.08
• LOG S: -2.15
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6