chloromethyl-2-cyclohexyl-thiazole | 66493-02-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: chloromethyl-2-cyclohexyl-thiazole
• 英文别名: 4-(Chloromethyl)-2-cyclohexyl-1,3-thiazole
• CAS: 66493-02-5
• 化学式: C₁₀H₁₄ClNS
• mdl: MFCD11178110
• 分子量: 215.747
• InChiKey: VXYXEBAKSNNLPL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  41.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  环己甲腈 在 吡啶 、 ammonium sulfide 、 三乙胺 作用下， 以 水 、 甲苯 为溶剂， 生成 chloromethyl-2-cyclohexyl-thiazole
  参考文献：
  名称：

  Agonists for the Adenosine A₁ Receptor with Tunable Residence Time. A Case for Nonribose 4-Amino-6-aryl-5-cyano-2-thiopyrimidines

  摘要：

  We report the synthesis and evaluation of previously unreported 4-amino-6-aryl-5-cyano-2-thiopyrimidines as selective human adenosine A(1) receptor (hA(1)AR) agonists with tunable binding kinetics, this without affecting their nanomolar affinity for the target receptor. They show a very diverse range of kinetic profiles (from 1 min (compound 52) to 1 h (compound 43)), and their structure-affinity relationships (SAR) and structure-kinetics relationships (SKR) were established. When put in perspective with the increasing importance of binding kinetics in drug discovery, these results bring new evidence of the consequences of affinity-only driven selection of drug candidates, that is, the potential elimination of slightly less active compounds that may display preferable binding kinetics.

  DOI：

  10.1021/jm401643m