| 1344151-74-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1344151-74-1
• 化学式: C₂₁H₂₀F₂N₄O₃*ClH
• 分子量: 450.873
• InChiKey: USSIWSIJXFFOQX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.75
• 重原子数：
  31.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  95.74
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  N-(4-((5-formyl-6-methylpyridin-2-yl)oxy)phenyl)methanesulfonamide 、 在 三乙酰氧基硼氢化钠 作用下， 以 二氯甲烷 为溶剂， 以33%的产率得到2,4-Difluoro-5-[3-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methylpyridin-3-yl]methyl]piperidin-4-yl]-2,5-dioxo-4-phenylimidazolidin-1-yl]benzamide
  参考文献：
  名称：

  Discovery of a novel series of cyclic urea as potent CCR5 antagonists

  摘要：

  A novel series of cyclic urea-based CCR5 antagonists was designed aiming to resolve instability issue in the fasted simulated intestinal fluid (FSIF) associated with the acyclic urea moiety in 1. This class of CCR5 compounds demonstrated high antiviral activities against HIV-1 infection in both HOS and PBL assays. Further evaluation of these compounds indicated that 16-R not only substantially enhanced its stability, but also exhibited excellent pharmacokinetics properties. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.096
• 作为产物：
  描述：

  2,4-difluoro-5-aminobenzamide 在 盐酸 、 N,N-二甲基苯胺 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Discovery of a novel series of cyclic urea as potent CCR5 antagonists

  摘要：

  A novel series of cyclic urea-based CCR5 antagonists was designed aiming to resolve instability issue in the fasted simulated intestinal fluid (FSIF) associated with the acyclic urea moiety in 1. This class of CCR5 compounds demonstrated high antiviral activities against HIV-1 infection in both HOS and PBL assays. Further evaluation of these compounds indicated that 16-R not only substantially enhanced its stability, but also exhibited excellent pharmacokinetics properties. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.096