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

• ChemBase编号: 693598
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c12nc(nc(c1cnn2C)NCCOCC)c1ccncc1
• Canonical SMILES: CCOCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C15H18N6O/c1-3-22-9-8-17-14-12-10-18-21(2)15(12)20-13(19-14)11-4-6-16-7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,17,19,20)
• InChIKey: LJNAYAISCYGVMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.71755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3678232
• LogD (pH = 7.4): 1.3698994
• Log P: 1.3699259
• 摩尔折射率: 107.4596 cm^3
• 极化性: 32.525753 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.73
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6