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

• ChemBase编号: 593839
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c12c(nc(nc1N1CCN(c3c(C#N)cccn3)CC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCN(CC2)c2ncccc2C#N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H20N8/c1-3-15-22-17-14(12-21-24(17)2)18(23-15)26-9-7-25(8-10-26)16-13(11-19)5-4-6-20-16/h4-6,12H,3,7-10H2,1-2H3
• InChIKey: QEJCXSSKGAOOES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7895856
• LogD (pH = 7.4): 2.8927386
• Log P: 2.8942237
• 摩尔折射率: 112.3262 cm^3
• 极化性: 37.00707 Å^3
• 极化表面积: 86.76 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: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.39
• 极化表面积: 86.76 Å^2
• 可自由旋转的化学键: 3