2-<<2'''-(dimethylamino)ethyl>thio>-4-(1'-methylpyrol-2'-yl)-6-thien-2''-ylpyrimidine | 129224-85-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-<<2'''-(dimethylamino)ethyl>thio>-4-(1'-methylpyrol-2'-yl)-6-thien-2''-ylpyrimidine
• 英文别名: Ethanamine, N,N-dimethyl-2-((4-(1-methyl-1H-pyrrol-2-yl)-6-(2-thienyl)-2-pyrimidinyl)thio)-；N,N-dimethyl-2-[4-(1-methylpyrrol-2-yl)-6-thiophen-2-ylpyrimidin-2-yl]sulfanylethanamine
• CAS: 129224-85-7
• 化学式: C₁₇H₂₀N₄S₂
• 分子量: 344.505
• InChiKey: DHITVGBSDWRITB-UHFFFAOYSA-N

物化性质

• 沸点：
  500.4±50.0 °C(Predicted)
• 密度：
  1.23±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  87.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-<<2'''-(dimethylamino)ethyl>thio>-4-(1'-methylpyrol-2'-yl)-6-thien-2''-ylpyrimidine 生成 N,N-dimethyl-2-[4-(1-methylpyrrol-2-yl)-6-thiophen-2-ylpyrimidin-2-yl]sulfanylethanamine;hydron;bromide
  参考文献：
  名称：

  STREKOWSKI, LUCJAN;WILSON, W. DAVID;MOKROSZ, JERZY L.;MOKROSZ, MARIA J.;H+, J. MEC. CHEM., 34,(1991) N, C. 580-588

  摘要：

  DOI：
• 作为产物：
  描述：

  2-甲胺乙硫醇盐酸盐 、 2-chloro-4-(1'methylpyrrol-2'-yl)-6-thien-2''-ylpyrimidine 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 10.0h， 生成 2-<<2'''-(dimethylamino)ethyl>thio>-4-(1'-methylpyrol-2'-yl)-6-thien-2''-ylpyrimidine
  参考文献：
  名称：

  Quantitative structure-activity relationship analysis of cation-substituted polyaromatic compounds as potentiators (amplifiers) of bleomycin-mediated degradation of DNA

  摘要：

  A set of 21 polyheteroaromatic compounds substituted with flexible cationic groups and of similar molecular size has been analyzed for binding with DNA and for effects on the bleomycin-mediated degradation of the DNA double helix. Increases in apparent rates of the DNA digestion were observed in all cases under the experimental conditions of noncompetitive binding of these compounds and bleomycin to DNA. Surprisingly, the quantitative structure-activity relationship analysis revealed two distinct correlations despite close structural similarities for the set of bleomycin amplifiers. These unusual results are explained in terms of the formation of two stereochemically different ternary complexes of activated bleomycin-DNA-amplifier. The relevance of this finding for the design of new bleomycin amplifiers is discussed.

  DOI：

  10.1021/jm00106a017

文献信息

• STREKOWSKI, LUCJAN;WILSON, W. DAVID;MOKROSZ, JERZY L.;MOKROSZ, MARIA J.;H+, J. MEC. CHEM., 34,(1991) N, C. 580-588
  作者：STREKOWSKI, LUCJAN、WILSON, W. DAVID、MOKROSZ, JERZY L.、MOKROSZ, MARIA J.、H+

  DOI：——

  日期：——
• Quantitative structure-activity relationship analysis of cation-substituted polyaromatic compounds as potentiators (amplifiers) of bleomycin-mediated degradation of DNA
  作者：Lucjan Strekowski、W. David Wilson、Jerzy L. Mokrosz、Maria J. Mokrosz、Donald B. Harden、Farial A. Tanious、Roman L. Wydra、Sidney A. Crow

  DOI：10.1021/jm00106a017

  日期：1991.2

  A set of 21 polyheteroaromatic compounds substituted with flexible cationic groups and of similar molecular size has been analyzed for binding with DNA and for effects on the bleomycin-mediated degradation of the DNA double helix. Increases in apparent rates of the DNA digestion were observed in all cases under the experimental conditions of noncompetitive binding of these compounds and bleomycin to DNA. Surprisingly, the quantitative structure-activity relationship analysis revealed two distinct correlations despite close structural similarities for the set of bleomycin amplifiers. These unusual results are explained in terms of the formation of two stereochemically different ternary complexes of activated bleomycin-DNA-amplifier. The relevance of this finding for the design of new bleomycin amplifiers is discussed.