2-[6-(2-ethylpiperidin-1-yl)-2-methylpyrimidin-4-yl]ethan-1-amine

• ChemBase编号: 665546
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(nc(nc(c1)CCN)C)N1C(CC)CCCC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCCCC1CC
• InChI: InChI=1S/C14H24N4/c1-3-13-6-4-5-9-18(13)14-10-12(7-8-15)16-11(2)17-14/h10,13H,3-9,15H2,1-2H3
• InChIKey: QHELQHQQEATPFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(2-ethylpiperidin-1-yl)-2-methylpyrimidin-4-yl]ethan-1-amine
• IUPAC传统名: 2-[6-(2-ethylpiperidin-1-yl)-2-methylpyrimidin-4-yl]ethanamine
• 别名: 2-[6-(2-ethylpiperidin-1-yl)-2-methylpyrimidin-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.776904
• LogD (pH = 7.4): 0.42516595
• Log P: 2.5645332
• 摩尔折射率: 75.8242 cm^3
• 极化性: 28.733114 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.25
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4