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

• ChemBase编号: 570103
• 分子式: C19H17ClN6
• 平均质量: 364.83148
• 单一同位素质量: 364.12032225
• SMILES: c12c(nc(nc1N(Cc1cc(Cl)ccc1)C)c1cnccc1)n(nc2)C
• Canonical SMILES: Clc1cccc(c1)CN(c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C19H17ClN6/c1-25(12-13-5-3-7-15(20)9-13)18-16-11-22-26(2)19(16)24-17(23-18)14-6-4-8-21-10-14/h3-11H,12H2,1-2H3
• InChIKey: NEOPRWQTXWSQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N,1-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(3-chlorobenzyl)-N,1-dimethyl-6-(3-pyridinyl)-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): 4.0559125
• LogD (pH = 7.4): 4.0747824
• Log P: 4.0750284
• 摩尔折射率: 125.3197 cm^3
• 极化性: 39.606014 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.7
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4