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

• ChemBase编号: 344261
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12c(nc(nc1N1CCN(c3c(C#N)cccc3)CC1)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N2CCN(CC2)c2ccccc2C#N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7O/c1-24-18-15(12-21-24)19(23-17(22-18)13-27-2)26-9-7-25(8-10-26)16-6-4-3-5-14(16)11-20/h3-6,12H,7-10,13H2,1-2H3
• InChIKey: UPLZAIRJVZCMKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6223388
• LogD (pH = 7.4): 2.623067
• Log P: 2.6230762
• 摩尔折射率: 115.9961 cm^3
• 极化性: 38.67209 Å^3
• 极化表面积: 83.1 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: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.71
• 极化表面积: 83.1 Å^2
• 可自由旋转的化学键: 4