2-(4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 622267
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C16H21N7OS/c17-16-19-14-13(8-18-21-14)15(20-16)23-5-4-22(11(9-23)3-6-24)10-12-2-1-7-25-12/h1-2,7-8,11,24H,3-6,9-10H2,(H3,17,18,19,20,21)
• InChIKey: STVTZIRJRKGMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 9.124393
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3527088
• LogD (pH = 7.4): 0.46849358
• Log P: 0.78239495
• 摩尔折射率: 100.459 cm^3
• 极化性: 37.04643 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 0.2
• LOG S: -2.29
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5