5-异丁基-1,2,4-恶二唑-3-胺 | 868696-43-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-异丁基-1,2,4-恶二唑-3-胺
• 英文名称: 5-Isobutyl-[1,2,4]oxadiazol-3-ylamine
• 英文别名: 5-Isobutyl-1,2,4-oxadiazol-3-amine；5-(2-methylpropyl)-1,2,4-oxadiazol-3-amine
• CAS: 868696-43-9
• 化学式: C₆H₁₁N₃O
• 分子量: 141.173
• InChiKey: HDVYQBCYPCYUIV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  64.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-异丁基-1,2,4-恶二唑-3-胺 、 9H-氧杂蒽-9-甲酰氯 在 吡啶 作用下， 生成
  参考文献：
  名称：

  9H-Xanthene-9-carboxylic acid [1,2,4]oxadiazol-3-yl- and (2H-tetrazol-5-yl)-amides as potent, orally available mGlu1 receptor enhancers

  摘要：

  Small molecule mGluR1 enhancers based on the lead compound (9H-xanthene-9-carbonyl)-carbamic acid butyl ester derived from random-screening hit diphenylacetyl-carbamic acid ethyl ester were designed and synthesized as useful pharmacological tools for the study of the physiological roles mediated by mGlu1 receptors. The synthesis and the structure-activity relationship of this new class of positive allosteric modulators of mGlu1 receptors will be discussed in detail. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.135
• 作为产物：
  描述：

  N-cyano-isovaleramide 在 吡啶 、 盐酸羟胺 作用下， 以 乙醇 为溶剂， 生成 5-异丁基-1,2,4-恶二唑-3-胺
  参考文献：
  名称：

  9H-Xanthene-9-carboxylic acid [1,2,4]oxadiazol-3-yl- and (2H-tetrazol-5-yl)-amides as potent, orally available mGlu1 receptor enhancers

  摘要：

  Small molecule mGluR1 enhancers based on the lead compound (9H-xanthene-9-carbonyl)-carbamic acid butyl ester derived from random-screening hit diphenylacetyl-carbamic acid ethyl ester were designed and synthesized as useful pharmacological tools for the study of the physiological roles mediated by mGlu1 receptors. The synthesis and the structure-activity relationship of this new class of positive allosteric modulators of mGlu1 receptors will be discussed in detail. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.135