2-{4-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}acetic acid

• ChemBase编号: 753938
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c12c(nc(nc1N1CCN(CC(=O)O)CC1)c1cnccc1)n(nc2)C
• Canonical SMILES: OC(=O)CN1CCN(CC1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C17H19N7O2/c1-22-16-13(10-19-22)17(21-15(20-16)12-3-2-4-18-9-12)24-7-5-23(6-8-24)11-14(25)26/h2-4,9-10H,5-8,11H2,1H3,(H,25,26)
• InChIKey: FQYGETHAYDVNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}acetic acid
• IUPAC传统名: {4-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}acetic acid
• 别名: {4-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-piperazinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.3104382
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.7921754
• LogD (pH = 7.4): -1.8076601
• Log P: -1.7862852
• 摩尔折射率: 118.037 cm^3
• 极化性: 36.844482 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.17
• LOG S: -5.3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4