(2-{2-[2-(2-{4-Chloro-6-[2-(pyridin-2-yldisulfanyl)-ethylamino]-[1,3,5]triazin-2-ylamino}-ethoxy)-ethoxy]-ethoxy}-ethyl)-carbamic acid tert-butyl ester | 528847-46-3

• 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: (2-{2-[2-(2-{4-Chloro-6-[2-(pyridin-2-yldisulfanyl)-ethylamino]-[1,3,5]triazin-2-ylamino}-ethoxy)-ethoxy]-ethoxy}-ethyl)-carbamic acid tert-butyl ester
• CAS: 528847-46-3
• 化学式: C₂₃H₃₆ClN₇O₅S₂
• 分子量: 590.168
• InChiKey: GBQGOAQPGKTMRO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.76
• 重原子数：
  38.0
• 可旋转键数：
  19.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  141.64
• 氢给体数：
  3.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  (2-{2-[2-(2-{4-Chloro-6-[2-(pyridin-2-yldisulfanyl)-ethylamino]-[1,3,5]triazin-2-ylamino}-ethoxy)-ethoxy]-ethoxy}-ethyl)-carbamic acid tert-butyl ester 在 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Thiol−Disulfide Exchange Yields Multivalent Dendrimers of Melamine

  摘要：

  Thiol-disulfide exchange can be used to prepare multivalent conjugates of a small molecule or octapeptide displayed on dendrimers based on melamine. Exchange of four or eight thiopyridyl groups by captopril occurs at room temperature in methanol almost quantitatively. Exchange using the peptide requires higher temperatures and guanidinium chloride in DMF. While exchange on the tetravalent scaffold with four peptides is almost quantitative, sterics retard formation of the octavalent conjugate: the hexavalent conjugate forms readily.

  DOI：

  10.1021/ol034161u
• 作为产物：
  描述：

  三聚氯氰 、 2-(2-pyridinyldisulfanyl)ethanamine hydrochloride 、 N-Boc-1,11-二氨基-3,6,9-三氧杂十一烷 在 N,N-二异丙基乙胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 以67.5%的产率得到(2-{2-[2-(2-{4-Chloro-6-[2-(pyridin-2-yldisulfanyl)-ethylamino]-[1,3,5]triazin-2-ylamino}-ethoxy)-ethoxy]-ethoxy}-ethyl)-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Thiol−Disulfide Exchange Yields Multivalent Dendrimers of Melamine

  摘要：

  Thiol-disulfide exchange can be used to prepare multivalent conjugates of a small molecule or octapeptide displayed on dendrimers based on melamine. Exchange of four or eight thiopyridyl groups by captopril occurs at room temperature in methanol almost quantitatively. Exchange using the peptide requires higher temperatures and guanidinium chloride in DMF. While exchange on the tetravalent scaffold with four peptides is almost quantitative, sterics retard formation of the octavalent conjugate: the hexavalent conjugate forms readily.

  DOI：

  10.1021/ol034161u