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

• ChemBase编号: 350195
• 分子式: C21H19N9
• 平均质量: 397.43586
• 单一同位素质量: 397.17634165
• SMILES: c12c(nc(nc1N1CCN(c3ncc(C#N)cc3)CC1)c1ccncc1)n(nc2)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C21H19N9/c1-28-20-17(14-25-28)21(27-19(26-20)16-4-6-23-7-5-16)30-10-8-29(9-11-30)18-3-2-15(12-22)13-24-18/h2-7,13-14H,8-11H2,1H3
• InChIKey: DFERLXXJIWQPMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.8325129
• LogD (pH = 7.4): 2.8545392
• Log P: 2.8548265
• 摩尔折射率: 136.3291 cm^3
• 极化性: 42.77315 Å^3
• 极化表面积: 99.65 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: 6
• 质子供体: 0
• Log P: 0.97
• LOG S: -3.19
• 极化表面积: 99.65 Å^2
• 可自由旋转的化学键: 3