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

• ChemBase编号: 848073
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12c(nc(nc1N1CCN(c3c(C#N)cccn3)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCN(CC2)c2ncccc2C#N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H22N8/c1-3-5-16-23-18-15(13-22-25(18)2)19(24-16)27-10-8-26(9-11-27)17-14(12-20)6-4-7-21-17/h4,6-7,13H,3,5,8-11H2,1-2H3
• InChIKey: DZZSYGBECHAXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-[4-(1-methyl-6-propyl-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): 3.2172506
• LogD (pH = 7.4): 3.313095
• Log P: 3.314463
• 摩尔折射率: 116.9272 cm^3
• 极化性: 38.846207 Å^3
• 极化表面积: 86.76 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: 0.98
• LOG S: -2.94
• 极化表面积: 86.76 Å^2
• 可自由旋转的化学键: 4