3,5-dioxo-4-propyl-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile | 1221858-92-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: 3,5-dioxo-4-propyl-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
• CAS: 1221858-92-9
• 化学式: C₇H₈N₄O₂
• 分子量: 180.166
• InChiKey: JZHFQPVBFGLVPA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.79
• 重原子数：
  13.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  91.54
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3,5-dioxo-4-propyl-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile 、 3-异丙基苯硼酸 在 copper diacetate 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 生成 2-(3-Isopropylphenyl)-3,5-dioxo-4-propyl-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
  参考文献：
  名称：

  Dioxo-triazines as a novel series of cathepsin K inhibitors

  摘要：

  A novel dioxo-triazine series of cathepsin K inhibitors was identified from HTS. A rapid exploratory programme led to the discovery of potent and selective cathepsin K inhibitors, typified by compound 24 which displayed IC50 values of 17 nM against catK and >10,000 nM in catL, catB and catS assays. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.116
• 作为产物：
  描述：

  、 copper(l) cyanide 在 1,1,3,3-四甲基脲 作用下， 反应 3.0h， 生成 3,5-dioxo-4-propyl-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
  参考文献：
  名称：

  Dioxo-triazines as a novel series of cathepsin K inhibitors

  摘要：

  A novel dioxo-triazine series of cathepsin K inhibitors was identified from HTS. A rapid exploratory programme led to the discovery of potent and selective cathepsin K inhibitors, typified by compound 24 which displayed IC50 values of 17 nM against catK and >10,000 nM in catL, catB and catS assays. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.116