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

• ChemBase编号: 452948
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: n12c(nc(cc1NCc1nc(on1)Cc1sccc1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1noc(n1)Cc1cccs1)C
• InChI: InChI=1S/C16H16N6OS/c1-10-6-14(22-15(18-10)7-11(2)20-22)17-9-13-19-16(23-21-13)8-12-4-3-5-24-12/h3-7,17H,8-9H2,1-2H3
• InChIKey: GPQGEIQYFUNSLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6192756
• LogD (pH = 7.4): 2.6196547
• Log P: 2.6196594
• 摩尔折射率: 103.1956 cm^3
• 极化性: 33.661488 Å^3
• 极化表面积: 81.14 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.65
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5