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

• ChemBase编号: 449969
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(ncc(cn1)CN(CCn1nccc1)CC)N1CCCCC1
• Canonical SMILES: CCN(Cc1cnc(nc1)N1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C17H26N6/c1-2-21(11-12-23-10-6-7-20-23)15-16-13-18-17(19-14-16)22-8-4-3-5-9-22/h6-7,10,13-14H,2-5,8-9,11-12,15H2,1H3
• InChIKey: LRUVDPNBYDQLLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1314517
• LogD (pH = 7.4): 1.6142015
• Log P: 2.2147171
• 摩尔折射率: 105.5226 cm^3
• 极化性: 35.209015 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.81
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7