{2-[2-(Acetyl-methyl-amino)-ethoxy]-ethyl}-methyl-carbamic acid 4-[1-(5-chloro-6-ethyl-pyrimidin-4-ylamino)-ethyl]-phenyl ester | 921604-36-6

• 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: {2-[2-(Acetyl-methyl-amino)-ethoxy]-ethyl}-methyl-carbamic acid 4-[1-(5-chloro-6-ethyl-pyrimidin-4-ylamino)-ethyl]-phenyl ester
• 英文别名: Carbamic acid, [2-[2-(acetylmethylamino)ethoxy]ethyl]methyl-, 4-[1-[(5-chloro-6-ethyl-4-pyrimidinyl)amino]ethyl]phenyl ester；[4-[1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]ethyl]phenyl] N-[2-[2-[acetyl(methyl)amino]ethoxy]ethyl]-N-methylcarbamate
• CAS: 921604-36-6
• 化学式: C₂₃H₃₂ClN₅O₄
• 分子量: 477.991
• InChiKey: SEXSIYLEUSSVAK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  33
• 可旋转键数：
  12
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  96.9
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  {2-[2-(Acetyl-methyl-amino)-ethoxy]-ethyl}-methyl-carbamic acid 4-[1-(5-chloro-6-ethyl-pyrimidin-4-ylamino)-ethyl]-phenyl ester 、 碘甲烷 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 {2-[2-(Acetyl-methyl-amino)-ethoxy]-ethyl}-methyl-carbamic acid 4-{1-[(5-chloro-6-ethyl-pyrimidin-4-yl)-methyl-amino]-ethyl}-phenyl ester
  参考文献：
  名称：

  4-Aminopyrimidines as novel HIV-1 inhibitors

  摘要：

  A series of 4-aminopyrimidines (1) was identified as novel HIV inhibitors of unknown molecular target. Structural modifications were carried out to establish its SAR and identify the linking site for target identification. A number of analogs were found to possess single digit inhibitory activity for HIV replication. Several analogs with various potential linkers, including a biotinated analog, also exhibited excellent potency, and could serve as tools for the identification of novel anti-HTV targets. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.047
• 作为产物：
  描述：

  2-氯-3-氧戊酸甲酯 在 sodium methylate 、 potassium carbonate 、 三氯氧磷 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 {2-[2-(Acetyl-methyl-amino)-ethoxy]-ethyl}-methyl-carbamic acid 4-[1-(5-chloro-6-ethyl-pyrimidin-4-ylamino)-ethyl]-phenyl ester
  参考文献：
  名称：

  4-Aminopyrimidines as novel HIV-1 inhibitors

  摘要：

  A series of 4-aminopyrimidines (1) was identified as novel HIV inhibitors of unknown molecular target. Structural modifications were carried out to establish its SAR and identify the linking site for target identification. A number of analogs were found to possess single digit inhibitory activity for HIV replication. Several analogs with various potential linkers, including a biotinated analog, also exhibited excellent potency, and could serve as tools for the identification of novel anti-HTV targets. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.047