1-methyl-N-(4-phenylbutyl)-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 506730
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c12nc(nc(c1cnn2C)NCCCCc1ccccc1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCCc1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H22N6/c1-27-21-18(15-24-27)20(25-19(26-21)17-11-7-12-22-14-17)23-13-6-5-10-16-8-3-2-4-9-16/h2-4,7-9,11-12,14-15H,5-6,10,13H2,1H3,(H,23,25,26)
• InChIKey: UIQBHXKGDLSNTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(4-phenylbutyl)-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-(4-phenylbutyl)-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-(4-phenylbutyl)-6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.274553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9716225
• LogD (pH = 7.4): 3.979722
• Log P: 3.9798267
• 摩尔折射率: 130.2371 cm^3
• 极化性: 41.382042 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.34
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7