2-[4-(9H-purin-6-yl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 666113
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c12c(N3CC(N(Cc4cscc4)CC3)CCO)ncnc1[nH]cn2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H20N6OS/c23-5-1-13-8-22(4-3-21(13)7-12-2-6-24-9-12)16-14-15(18-10-17-14)19-11-20-16/h2,6,9-11,13,23H,1,3-5,7-8H2,(H,17,18,19,20)
• InChIKey: IYVUBPNBZSMBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(9H-purin-6-yl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(9H-purin-6-yl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(9H-purin-6-yl)-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 9.840459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.948345
• LogD (pH = 7.4): 0.7475394
• Log P: 1.1876166
• 摩尔折射率: 94.9239 cm^3
• 极化性: 35.906437 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