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

• ChemBase编号: 399736
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12c(nc(nc1N1CCN(c3ncc(C#N)cc3)CC1)C(C)C)n(nc2)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C19H22N8/c1-13(2)17-23-18-15(12-22-25(18)3)19(24-17)27-8-6-26(7-9-27)16-5-4-14(10-20)11-21-16/h4-5,11-13H,6-9H2,1-3H3
• InChIKey: DCMXBFHIXAXECW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 6-[4-(6-isopropyl-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): 3.3581736
• LogD (pH = 7.4): 3.4298904
• Log P: 3.4308853
• 摩尔折射率: 116.9007 cm^3
• 极化性: 38.844055 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: 1.03
• LOG S: -2.99
• 极化表面积: 86.76 Å^2
• 可自由旋转的化学键: 3