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

• ChemBase编号: 408288
• 分子式: C19H23N9
• 平均质量: 377.44622
• 单一同位素质量: 377.20764178
• SMILES: c12nc(nc(c1cnn2C)NC(c1ncnn1C)CC(C)C)c1ccncc1
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C19H23N9/c1-12(2)9-15(19-21-11-23-28(19)4)24-17-14-10-22-27(3)18(14)26-16(25-17)13-5-7-20-8-6-13/h5-8,10-12,15H,9H2,1-4H3,(H,24,25,26)
• InChIKey: JKPXUTNFNDFVNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.086313
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3918798
• LogD (pH = 7.4): 2.3939884
• Log P: 2.3940153
• 摩尔折射率: 141.8521 cm^3
• 极化性: 40.956036 Å^3
• 极化表面积: 99.23 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: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.43
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6