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

• ChemBase编号: 507275
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(on1)c1sccc1)C
• Canonical SMILES: Cc1cc(NCc2noc(n2)c2cccs2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H16N6OS/c1-9-7-14(22-15(18-9)10(2)11(3)20-22)17-8-13-19-16(23-21-13)12-5-4-6-24-12/h4-7,17H,8H2,1-3H3
• InChIKey: JLXSEAPHHFQIAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8848968
• LogD (pH = 7.4): 2.885218
• Log P: 2.885222
• 摩尔折射率: 114.1758 cm^3
• 极化性: 34.348793 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.33
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4