2-[4-(9H-purin-6-yl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 850946
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c12c(N3CC(N(Cc4sccc4)CC3)CCO)ncnc1[nH]cn2
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H20N6OS/c23-6-3-12-8-22(5-4-21(12)9-13-2-1-7-24-13)16-14-15(18-10-17-14)19-11-20-16/h1-2,7,10-12,23H,3-6,8-9H2,(H,17,18,19,20)
• InChIKey: RJKVBLWFYOCJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(9H-purin-6-yl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(9H-purin-6-yl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(9H-purin-6-yl)-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 9.842617
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0371324
• LogD (pH = 7.4): 0.71653295
• Log P: 1.2352769
• 摩尔折射率: 94.708 cm^3
• 极化性: 35.909027 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -1.99
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5