N,1-dimethyl-6-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 544028
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c12c(nc(nc1N(Cc1cnccc1)C)CCc1ccccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(CCc2ccccc2)nc2c1cnn2C)Cc1cccnc1
• InChI: InChI=1S/C21H22N6/c1-26(15-17-9-6-12-22-13-17)20-18-14-23-27(2)21(18)25-19(24-20)11-10-16-7-4-3-5-8-16/h3-9,12-14H,10-11,15H2,1-2H3
• InChIKey: FRCVOYYZFWTUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-6-(2-phenylethyl)-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-6-(2-phenylethyl)-N-(3-pyridinylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.71515
• LogD (pH = 7.4): 3.891331
• Log P: 3.893857
• 摩尔折射率: 119.0511 cm^3
• 极化性: 40.59733 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 2.43
• LOG S: -2.59
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6