ethyl 4-(benzylamino)-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

• ChemBase编号: 51021
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12c(ncc(c1NCc1ccccc1)C(=O)OCC)n(nc2)C
• Canonical SMILES: CCOC(=O)c1cnc2c(c1NCc1ccccc1)cnn2C
• InChI: InChI=1S/C17H18N4O2/c1-3-23-17(22)14-10-19-16-13(11-20-21(16)2)15(14)18-9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,18,19)
• InChIKey: AUGXSSQEAWZBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(benzylamino)-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC传统名: ethyl 4-(benzylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate
• 别名: ethyl 4-(benzylamino)-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate; Ethyl 4-(benzylamino)-1-methyl-1H-pyrazolo[3,4-b] pyridine-5-carboxylate; 4-(Benzylamino)-5-(ethoxycarbonyl)-1-methyl-1H-pyrazolo[3,4-b]pyridine; Ethyl 4-(benzylamino)-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate 95+%

登记号

• MDL号: MFCD14584838
• PubChem SID: 162055784
• PubChem CID: 49757530

理论计算性质

• Acid pKa: 19.166588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6991572
• LogD (pH = 7.4): 2.7762134
• Log P: 2.7773097
• 摩尔折射率: 100.6651 cm^3
• 极化性: 33.679688 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 144 - 145 °C; 144-145°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%