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

• ChemBase编号: 731732
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c12c(nc(nc1N(Cc1ccccc1)C)c1ncccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C19H18N6/c1-24(13-14-8-4-3-5-9-14)18-15-12-21-25(2)19(15)23-17(22-18)16-10-6-7-11-20-16/h3-12H,13H2,1-2H3
• InChIKey: ILWGSTMQQXGFFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.94
• 极化表面积: 59.73 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.896818
• LogD (pH = 7.4): 3.897939
• Log P: 3.8979533
• 摩尔折射率: 120.1429 cm^3
• 极化性: 37.774014 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4