N2-(4-cyclopentylpyrimidin-2-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 546065
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1c(nccc1C1CCCC1)NCCNc1cnccc1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)NCCNc1cccnc1
• InChI: InChI=1S/C16H21N5/c1-2-5-13(4-1)15-7-9-19-16(21-15)20-11-10-18-14-6-3-8-17-12-14/h3,6-9,12-13,18H,1-2,4-5,10-11H2,(H,19,20,21)
• InChIKey: SBWAPYDZAPOFIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(4-cyclopentylpyrimidin-2-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-(4-cyclopentylpyrimidin-2-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: N-(4-cyclopentylpyrimidin-2-yl)-N'-pyridin-3-ylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.370734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7680689
• LogD (pH = 7.4): 2.0528703
• Log P: 2.05843
• 摩尔折射率: 86.1807 cm^3
• 极化性: 31.596823 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: 1.59
• LOG S: -2.62
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6