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

• ChemBase编号: 737729
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c12nc(nc(c1cnn2C)NCCCc1ccccc1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCc1ccccc1)c1cccnc1
• InChI: InChI=1S/C20H20N6/c1-26-20-17(14-23-26)19(22-12-5-9-15-7-3-2-4-8-15)24-18(25-20)16-10-6-11-21-13-16/h2-4,6-8,10-11,13-14H,5,9,12H2,1H3,(H,22,24,25)
• InChIKey: OMRROALCCIEJQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.253553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5513833
• LogD (pH = 7.4): 3.5594828
• Log P: 3.5595875
• 摩尔折射率: 125.6361 cm^3
• 极化性: 39.536526 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.0
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6