1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 426002
• 分子式: C17H16N8
• 平均质量: 332.36254
• 单一同位素质量: 332.14979255
• SMILES: c12nc(nc(c1cnn2C)NCc1ncc(nc1)C)c1cnccc1
• Canonical SMILES: Cc1cnc(cn1)CNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C17H16N8/c1-11-6-20-13(8-19-11)9-21-16-14-10-22-25(2)17(14)24-15(23-16)12-4-3-5-18-7-12/h3-8,10H,9H2,1-2H3,(H,21,23,24)
• InChIKey: KPYYAUTXEJZOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(5-methyl-2-pyrazinyl)methyl]-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.391506
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7491368
• LogD (pH = 7.4): 0.7572481
• Log P: 0.7573527
• 摩尔折射率: 116.0356 cm^3
• 极化性: 35.875298 Å^3
• 极化表面积: 94.3 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: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.6
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4