tert-butyl 4-(4,6-dichloropyrimidin-2-yl)piperazine-1-carboxylate | 1197341-88-0

• 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-(4,6-dichloropyrimidin-2-yl)piperazine-1-carboxylate
• 英文别名: Tert-butyl 4-(4,6-dichloropyrimidin-2-yl)piperazine-1-carboxylate
• CAS: 1197341-88-0
• 化学式: C₁₃H₁₈Cl₂N₄O₂
• mdl: MFCD09746266
• 分子量: 333.218
• InChiKey: QBJVAVHDFRDBRE-UHFFFAOYSA-N

物化性质

• 沸点：
  460.8±55.0 °C(Predicted)
• 密度：
  1.331±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.615
• 拓扑面积：
  58.6
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-(4,6-dichloropyrimidin-2-yl)piperazine-1-carboxylate 、 2-氨基茚 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 生成 tert-butyl 4-(4-chloro-6-((2,3-dihydro-1H-inden-2-yl)amino)pyrimidin-2-yl)piperazine-1-carboxylate
  参考文献：
  名称：

  Triazine and pyrimidine based ROCK inhibitors with efficacy in spontaneous hypertensive rat model

  摘要：

  The pro. le of a series of triazine and pyrimidine based ROCK inhibitors is described. An initial binding mode was established based on a homology model and the proposed interactions are consistent with the observed SAR. Compounds from the series are potent in a cell migration assay and possess a favorable kinase selectivity. In vivo activity was demonstrated for compound 1A in a spontaneous hypertensive rat model. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2009.09.046
• 作为产物：
  描述：

  2,4,6-三氯嘧啶 、 N-Boc-哌嗪 在 三乙胺 作用下， 以 乙腈 为溶剂， 以71 %的产率得到4-(2,6-二氯嘧啶-4-基)哌嗪-1-羧酸叔丁酯
  参考文献：
  名称：

  WO2023/278483

  摘要：

  公开号：

文献信息

• Triazine and pyrimidine based ROCK inhibitors with efficacy in spontaneous hypertensive rat model
  作者：Koc-Kan Ho、James R. Beasley、Laura Belanger、Darcey Black、Jui-Hsiang Chan、David Dunn、Bing Hu、Anthony Klon、Steven G. Kultgen、Michael Ohlmeyer、Susan M. Parlato、Peter C. Ray、Quynhchi Pham、Yajing Rong、Andrew L. Roughton、Tiffany L. Walker、Jane Wright、Kai Xu、Yan Xu、Limei Zhang、Maria Webb

  DOI：10.1016/j.bmcl.2009.09.046

  日期：2009.11

  The pro. le of a series of triazine and pyrimidine based ROCK inhibitors is described. An initial binding mode was established based on a homology model and the proposed interactions are consistent with the observed SAR. Compounds from the series are potent in a cell migration assay and possess a favorable kinase selectivity. In vivo activity was demonstrated for compound 1A in a spontaneous hypertensive rat model. (C) 2009 Published by Elsevier Ltd.