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

• ChemBase编号: 435417
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: n12c(nc(cc1NCc1nc(no1)c1cnccc1)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2onc(n2)c2cccnc2)n2c(n1)ccn2
• InChI: InChI=1S/C16H15N7O/c1-2-12-8-14(23-13(20-12)5-7-19-23)18-10-15-21-16(22-24-15)11-4-3-6-17-9-11/h3-9,18H,2,10H2,1H3
• InChIKey: JSQQZNFRLJVNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]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): 1.9544361
• LogD (pH = 7.4): 1.9601854
• Log P: 1.9602592
• 摩尔折射率: 110.249 cm^3
• 极化性: 33.073082 Å^3
• 极化表面积: 94.03 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: 2.35
• LOG S: -3.55
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 5