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

• ChemBase编号: 513185
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c12nc(nc(c1cnn2C)NC(c1sccc1)CCC)c1cnccc1
• Canonical SMILES: CCCC(c1cccs1)Nc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H20N6S/c1-3-6-15(16-8-5-10-26-16)22-18-14-12-21-25(2)19(14)24-17(23-18)13-7-4-9-20-11-13/h4-5,7-12,15H,3,6H2,1-2H3,(H,22,23,24)
• InChIKey: OJYIEZMTNKEBIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.21878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0918884
• LogD (pH = 7.4): 4.099984
• Log P: 4.1000886
• 摩尔折射率: 126.7138 cm^3
• 极化性: 40.07977 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.2
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6