5-azidomethylindane | 871308-83-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 5-azidomethylindane
• 英文别名: 5-(azidomethyl)-2,3-dihydro-1H-indene
• CAS: 871308-83-7
• 化学式: C₁₀H₁₁N₃
• 分子量: 173.217
• InChiKey: OLEDQFDBMJLUBU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  14.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5-azidomethylindane 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 以86%的产率得到5-氨基甲基茚满
  参考文献：
  名称：

  Two classes of p38α MAP kinase inhibitors having a common diphenylether core but exhibiting divergent binding modes

  摘要：

  Two new classes of diphenylether inhibitors of p38alpha MAP kinase are described. Both chemical classes are based on a common diphenylether core that is identified by simulated fragment annealing as one of the most favored chemotypes within a prominent hydrophobic pocket of the p38alpha ATP-binding site. In the fully elaborated molecules, the diphenylether moiety acts as an anchor occupying the deep pocket, while polar extensions make specific interactions with either the adenine binding site or the phosphate binding site of ATP. The synthesis, crystallographic analysis, and biological activity of these p38alpha inhibitors are discussed.

  DOI：

  10.1016/j.bmcl.2005.08.038
• 作为产物：
  描述：

  5-羟基甲基茚满 在 二溴亚砜 、 sodium azide 、 四丁基溴化铵 、 sodium sulfite 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 37.0h， 生成 5-azidomethylindane
  参考文献：
  名称：

  Two classes of p38α MAP kinase inhibitors having a common diphenylether core but exhibiting divergent binding modes

  摘要：

  Two new classes of diphenylether inhibitors of p38alpha MAP kinase are described. Both chemical classes are based on a common diphenylether core that is identified by simulated fragment annealing as one of the most favored chemotypes within a prominent hydrophobic pocket of the p38alpha ATP-binding site. In the fully elaborated molecules, the diphenylether moiety acts as an anchor occupying the deep pocket, while polar extensions make specific interactions with either the adenine binding site or the phosphate binding site of ATP. The synthesis, crystallographic analysis, and biological activity of these p38alpha inhibitors are discussed.

  DOI：

  10.1016/j.bmcl.2005.08.038

文献信息

• Two classes of p38α MAP kinase inhibitors having a common diphenylether core but exhibiting divergent binding modes
  作者：Enrique L. Michelotti、Kristofer K. Moffett、Duyan Nguyen、Martha J. Kelly、Rupa Shetty、Xiaomei Chai、Katrina Northrop、Variketta Namboodiri、Brandon Campbell、Gary A. Flynn、Ted Fujimoto、Frank P. Hollinger、Marina Bukhtiyarova、Eric B. Springman、Michael Karpusas

  DOI：10.1016/j.bmcl.2005.08.038

  日期：2005.12

  Two new classes of diphenylether inhibitors of p38alpha MAP kinase are described. Both chemical classes are based on a common diphenylether core that is identified by simulated fragment annealing as one of the most favored chemotypes within a prominent hydrophobic pocket of the p38alpha ATP-binding site. In the fully elaborated molecules, the diphenylether moiety acts as an anchor occupying the deep pocket, while polar extensions make specific interactions with either the adenine binding site or the phosphate binding site of ATP. The synthesis, crystallographic analysis, and biological activity of these p38alpha inhibitors are discussed.