Tert-butyl 4-(2-amino-6-methylphenyl)piperazine-1-carboxylate | 1173833-70-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: Tert-butyl 4-(2-amino-6-methylphenyl)piperazine-1-carboxylate
• 英文别名: tert-butyl 4-(2-amino-6-methylphenyl)piperazine-1-carboxylate
• CAS: 1173833-70-9
• 化学式: C₁₆H₂₅N₃O₂
• 分子量: 291.393
• InChiKey: ORIUWLIQSDXZSG-UHFFFAOYSA-N

物化性质

• 沸点：
  426.4±45.0 °C(Predicted)
• 密度：
  1.127±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  58.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-溴呋喃-2-羰酰氯 、 Tert-butyl 4-(2-amino-6-methylphenyl)piperazine-1-carboxylate 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and SAR of piperazine amides as novel c-jun N-terminal kinase (JNK) inhibitors

  摘要：

  A novel series of c-jun N-terminal kinase (JNK) inhibitors were designed and developed from a high-throughput-screening hit. Through the optimization of the piperazine amide 1, several potent compounds were discovered. The X-ray crystal structure of 4g showed a unique binding mode different from other well known JNK3 inhibitors.

  DOI：

  10.1016/j.bmcl.2009.03.086
• 作为产物：
  描述：

  在 氢气 、 铂 作用下， 生成 Tert-butyl 4-(2-amino-6-methylphenyl)piperazine-1-carboxylate
  参考文献：
  名称：

  Synthesis and SAR of piperazine amides as novel c-jun N-terminal kinase (JNK) inhibitors

  摘要：

  A novel series of c-jun N-terminal kinase (JNK) inhibitors were designed and developed from a high-throughput-screening hit. Through the optimization of the piperazine amide 1, several potent compounds were discovered. The X-ray crystal structure of 4g showed a unique binding mode different from other well known JNK3 inhibitors.

  DOI：

  10.1016/j.bmcl.2009.03.086

文献信息

• Synthesis and SAR of piperazine amides as novel c-jun N-terminal kinase (JNK) inhibitors
  作者：Youseung Shin、Weiming Chen、Jeff Habel、Derek Duckett、Yuan Yuan Ling、Marcel Koenig、Yuanjun He、Tomas Vojkovsky、Philip LoGrasso、Theodore M. Kamenecka

  DOI：10.1016/j.bmcl.2009.03.086

  日期：2009.6

  A novel series of c-jun N-terminal kinase (JNK) inhibitors were designed and developed from a high-throughput-screening hit. Through the optimization of the piperazine amide 1, several potent compounds were discovered. The X-ray crystal structure of 4g showed a unique binding mode different from other well known JNK3 inhibitors.