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

• ChemBase编号: 483519
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c12nc(nc(c1cnn2C)NCc1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H18N6/c1-13-3-5-14(6-4-13)11-21-18-16-12-22-25(2)19(16)24-17(23-18)15-7-9-20-10-8-15/h3-10,12H,11H2,1-2H3,(H,21,23,24)
• InChIKey: WITZSGLBPVVJOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.5307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3627553
• LogD (pH = 7.4): 3.364829
• Log P: 3.3648555
• 摩尔折射率: 121.3213 cm^3
• 极化性: 37.685177 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 1.92
• LOG S: -3.25
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4