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

• ChemBase编号: 438598
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12nc(nc(c1cnn2C)NCCOc1cc(c(cc1)C)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1C)OCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C21H22N6O/c1-14-4-5-17(12-15(14)2)28-11-10-23-20-18-13-24-27(3)21(18)26-19(25-20)16-6-8-22-9-7-16/h4-9,12-13H,10-11H2,1-3H3,(H,23,25,26)
• InChIKey: YTNPVYPEFBTQSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.685352
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7353623
• LogD (pH = 7.4): 3.7374384
• Log P: 3.737465
• 摩尔折射率: 132.3021 cm^3
• 极化性: 41.95725 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.15
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6