5-ethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 375824
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: n12c(nc(cc1NCCOc1nonc1C)CC)ccn2
• Canonical SMILES: CCc1cc(NCCOc2nonc2C)n2c(n1)ccn2
• InChI: InChI=1S/C13H16N6O2/c1-3-10-8-12(19-11(16-10)4-5-15-19)14-6-7-20-13-9(2)17-21-18-13/h4-5,8,14H,3,6-7H2,1-2H3
• InChIKey: BJYYOQXPSFRHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0056224
• LogD (pH = 7.4): 1.0056697
• Log P: 1.0056703
• 摩尔折射率: 88.2669 cm^3
• 极化性: 28.050953 Å^3
• 极化表面积: 90.37 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: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.88
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 6