N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 710410
• 分子式: C13H17N7O2
• 平均质量: 303.31978
• 单一同位素质量: 303.14437282
• SMILES: c12c(c(nc(n1)C)NCCc1nc(no1)COC)cnn2C
• Canonical SMILES: COCc1noc(n1)CCNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C13H17N7O2/c1-8-16-12(9-6-15-20(2)13(9)17-8)14-5-4-11-18-10(7-21-3)19-22-11/h6H,4-5,7H2,1-3H3,(H,14,16,17)
• InChIKey: QUFPARMMFYLZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.071632
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.72014225
• LogD (pH = 7.4): 0.72045183
• Log P: 0.72045577
• 摩尔折射率: 93.3706 cm^3
• 极化性: 29.625275 Å^3
• 极化表面积: 103.78 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: 7
• 质子供体: 1
• Log P: -0.3
• LOG S: -1.95
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 6