2-[4-(5-ethylpyrimidin-2-yl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 726757
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(N2CC(N(CC2)CC(C)C)CCO)ncc(cn1)CC
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1ncc(cn1)CC
• InChI: InChI=1S/C16H28N4O/c1-4-14-9-17-16(18-10-14)20-7-6-19(11-13(2)3)15(12-20)5-8-21/h9-10,13,15,21H,4-8,11-12H2,1-3H3
• InChIKey: HRPLETLPEVRJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-ethylpyrimidin-2-yl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-ethylpyrimidin-2-yl)-1-(2-methylpropyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(5-ethylpyrimidin-2-yl)-1-isobutylpiperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4376442
• LogD (pH = 7.4): 1.3315384
• Log P: 2.315603
• 摩尔折射率: 87.3613 cm^3
• 极化性: 33.115074 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 2.85
• LOG S: -2.76
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6