ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 728325
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(ncc(cn1)CN(Cc1cn(nc1)C)CC)N1CCCCC1
• Canonical SMILES: CCN(Cc1cnn(c1)C)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C17H26N6/c1-3-22(14-16-11-20-21(2)12-16)13-15-9-18-17(19-10-15)23-7-5-4-6-8-23/h9-12H,3-8,13-14H2,1-2H3
• InChIKey: KESKWRBGMDGXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: ethyl[(1-methylpyrazol-4-yl)methyl]{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32733157
• LogD (pH = 7.4): 1.8782052
• Log P: 2.1374693
• 摩尔折射率: 106.0462 cm^3
• 极化性: 35.205055 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.35
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6