4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 750575
• 分子式: C14H17N7S
• 平均质量: 315.39668
• 单一同位素质量: 315.12661458
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: Nc1nc2[nH]ncc2c(n1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C14H17N7S/c15-14-17-12-11(8-16-19-12)13(18-14)21-5-3-20(4-6-21)9-10-2-1-7-22-10/h1-2,7-8H,3-6,9H2,(H3,15,16,17,18,19)
• InChIKey: ZTSILNMTWAIACM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114125
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.73300225
• LogD (pH = 7.4): 1.1136696
• Log P: 1.3948272
• 摩尔折射率: 89.6311 cm^3
• 极化性: 32.72963 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -1.81
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 3