5-(3-bromophenyl)-2-imino-3-methyl-5-(thiazol-2-yl)imidazolidin-4-one | 1372806-42-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-(3-bromophenyl)-2-imino-3-methyl-5-(thiazol-2-yl)imidazolidin-4-one
• CAS: 1372806-42-2
• 化学式: C₁₃H₁₁BrN₄OS
• 分子量: 351.227
• InChiKey: APCQIRPESXNTHG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.15
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  69.08
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  5-(3-bromophenyl)-2-imino-3-methyl-5-(thiazol-2-yl)imidazolidin-4-one 、 3-氯苯硼酸 在 potassium carbonate 作用下， 以 异丙醇 为溶剂， 生成 2-Amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-(1,3-thiazol-2-yl)imidazol-4-one
  参考文献：
  名称：

  Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor

  摘要：

  From an initial lead 1, a structure-based design approach led to identification of a novel, high-affinity iminohydantoin BACE1 inhibitor that lowers CNS-derived Ab following oral administration to rats. Herein we report SAR development in the S3 and F' subsites of BACE1 for this series, the synthetic approaches employed in this effort, and in vivo data for the optimized compound. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.013
• 作为产物：
  描述：

  5-(3-bromophenyl)-3-methyl-5-(thiazol-2-yl)-2-thioxoimidazolidin-4-one 在 叔丁基过氧化氢 、 ammonium hydroxide 作用下， 生成 5-(3-bromophenyl)-2-imino-3-methyl-5-(thiazol-2-yl)imidazolidin-4-one
  参考文献：
  名称：

  Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor

  摘要：

  From an initial lead 1, a structure-based design approach led to identification of a novel, high-affinity iminohydantoin BACE1 inhibitor that lowers CNS-derived Ab following oral administration to rats. Herein we report SAR development in the S3 and F' subsites of BACE1 for this series, the synthetic approaches employed in this effort, and in vivo data for the optimized compound. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.013