1-methyl-N-(3-phenylpropyl)-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 493447
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c12nc(nc(c1cnn2C)NCCCc1ccccc1)c1ncccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCc1ccccc1)c1ccccn1
• InChI: InChI=1S/C20H20N6/c1-26-20-16(14-23-26)18(22-13-7-10-15-8-3-2-4-9-15)24-19(25-20)17-11-5-6-12-21-17/h2-6,8-9,11-12,14H,7,10,13H2,1H3,(H,22,24,25)
• InChIKey: IWLOROGBISRUMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(3-phenylpropyl)-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-(3-phenylpropyl)-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-(3-phenylpropyl)-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.056124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9466496
• LogD (pH = 7.4): 3.9466999
• Log P: 3.9467006
• 摩尔折射率: 125.2641 cm^3
• 极化性: 39.544205 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: 2.67
• LOG S: -3.99
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6