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

• ChemBase编号: 787424
• 分子式: C12H15N7O2
• 平均质量: 289.2932
• 单一同位素质量: 289.12872276
• SMILES: c12c(c(nc(n1)C)NCCOc1nonc1C)cnn2C
• Canonical SMILES: Cc1nc(NCCOc2nonc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H15N7O2/c1-7-12(18-21-17-7)20-5-4-13-10-9-6-14-19(3)11(9)16-8(2)15-10/h6H,4-5H2,1-3H3,(H,13,15,16)
• InChIKey: HNLFHRUHIZAZMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.939882
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.70152533
• LogD (pH = 7.4): 0.7018235
• Log P: 0.7018273
• 摩尔折射率: 88.8655 cm^3
• 极化性: 27.793776 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.87
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 5