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

• ChemBase编号: 526202
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c12c(c(nc(n1)C)NCCc1nc(on1)c1ccccc1)cnn2C
• Canonical SMILES: Cc1nc(NCCc2noc(n2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H17N7O/c1-11-20-15(13-10-19-24(2)16(13)21-11)18-9-8-14-22-17(25-23-14)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,18,20,21)
• InChIKey: DPXWRPOFLPUQMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.104172
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7930512
• LogD (pH = 7.4): 2.7933612
• Log P: 2.7933652
• 摩尔折射率: 117.5781 cm^3
• 极化性: 35.443386 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.87
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5