ethyl (4-((4-(diethylamino)butyl)amino)-6-mercapto-5-nitropyrimidin-2-yl)carbamate | 1347750-07-5

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: ethyl (4-((4-(diethylamino)butyl)amino)-6-mercapto-5-nitropyrimidin-2-yl)carbamate
• CAS: 1347750-07-5
• 化学式: C₁₅H₂₆N₆O₄S
• 分子量: 386.475
• InChiKey: SDRSWOCXOQQDRU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.78
• 重原子数：
  26.0
• 可旋转键数：
  11.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  122.52
• 氢给体数：
  3.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  ethyl (4-((4-(diethylamino)butyl)amino)-6-mercapto-5-nitropyrimidin-2-yl)carbamate 在 溶剂黄146 、 锌 作用下， 反应 0.5h， 以55%的产率得到ethyl (5-amino-4-((4-(diethylamino)butyl)amino)-6-mercaptopyrimidin-2-yl)carbamate
  参考文献：
  名称：

  Novel pyridopyrazine and pyrimidothiazine derivatives as FtsZ inhibitors

  摘要：

  A series of pyridopyrazine and pyrimidothiazine derivatives have been synthesized and their activity against FtsZ from Mycobacterium tuberculosis (Mtb) and in vitro antibacterial activity against Mtb H37Ra and Mtb H(37)Rv are reported. Certain analogs described herein showed moderate to good inhibitory activity. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.09.062
• 作为产物：
  描述：

  ethyl (4-chloro-6-((4-(diethylamino)butyl)amino)-5-nitropyrimidin-2-yl)carbamate 在 potassium thioacetate 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以80%的产率得到ethyl (4-((4-(diethylamino)butyl)amino)-6-mercapto-5-nitropyrimidin-2-yl)carbamate
  参考文献：
  名称：

  Novel pyridopyrazine and pyrimidothiazine derivatives as FtsZ inhibitors

  摘要：

  A series of pyridopyrazine and pyrimidothiazine derivatives have been synthesized and their activity against FtsZ from Mycobacterium tuberculosis (Mtb) and in vitro antibacterial activity against Mtb H37Ra and Mtb H(37)Rv are reported. Certain analogs described herein showed moderate to good inhibitory activity. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.09.062