| 1274918-01-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1274918-01-2
• 化学式: C₂₂H₂₉ClN₁₀O₅
• 分子量: 548.989
• InChiKey: XISZCSOWIXYXFV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.29
• 重原子数：
  38.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  174.25
• 氢给体数：
  3.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  在 5%-palladium/activated carbon 、 氢气 作用下， 以 甲醇 为溶剂， 生成 4-amino-N-(1-(3-chloropropyl)-5-((2-((2-(dimethylamino)ethyl)carbamoyl)-1-methyl-1H-imidazol-4-yl)carbamoyl)-1H-pyrrol-3-yl)-1-methyl-1H-imidazole-2-carboxamide
  参考文献：
  名称：

  Design, synthesis and DNA binding properties of orthogonally positioned diamino containing polyamide f-IPI

  摘要：

  An orthogonally positioned diamino/dicationic polyamide f-IPI 2 was synthesized. It has enhanced binding affinity, and it showed comparable sequence specificity to its monoamino/monocationic counterpart f-IPI 1. Results from CD and DNase I footprinting studies confirmed the minor groove binding and selectivity of polyamides 1 and 2 for the cognate sequence 5'-ACGCGT-3'. SPR studies provided their binding constants: 2.4 x 10(8) M-1 for diamino 2, which is similar to 4 times higher than 5.4 x 10(7) M-1 for its monoamino analogue 1. (C) 2010 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.bbrc.2010.12.073
• 作为产物：
  描述：

  1-(3-chloropropyl)-4-nitropyrrole-2-carboxylic acid chloride 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Design, synthesis and DNA binding properties of orthogonally positioned diamino containing polyamide f-IPI

  摘要：

  An orthogonally positioned diamino/dicationic polyamide f-IPI 2 was synthesized. It has enhanced binding affinity, and it showed comparable sequence specificity to its monoamino/monocationic counterpart f-IPI 1. Results from CD and DNase I footprinting studies confirmed the minor groove binding and selectivity of polyamides 1 and 2 for the cognate sequence 5'-ACGCGT-3'. SPR studies provided their binding constants: 2.4 x 10(8) M-1 for diamino 2, which is similar to 4 times higher than 5.4 x 10(7) M-1 for its monoamino analogue 1. (C) 2010 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.bbrc.2010.12.073