| 1341235-82-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1341235-82-2
• 化学式: C₁₃H₁₇N₅O₆
• 分子量: 339.308
• InChiKey: KPKUGATXNKLXKI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.36
• 重原子数：
  24.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  145.08
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  在 sodium dithionite 、 水 、 potassium carbonate 、 potassium hydrogencarbonate 、 三乙胺 、 间氯过氧苯甲酸 、 potassium iodide 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 二氯甲烷 、 丙酮 为溶剂， 反应 7.25h， 生成
  参考文献：
  名称：

  A reverse method for diversity introduction of benzimidazole to synthesize H+/K+-ATP enzyme inhibitors

  摘要：

  A series of 2-[(2-pyridylmethyl)sulfinyl]benzimidazole derivatives were synthesized via a solution phase synthetic route using a reversal method of diversity introduction. Using this synthetic strategy, we obtained two key intermediates (4-A and 4-B) simultaneously, which allows us to introduce diversity points onto the benzimidazole part of the final product under reliable reaction conditions to identify potent H+/K+-ATP enzyme inhibitors. Compound 141 (IC50 = 1.6 x 10 (5) M) was comparable with H+/K+-ATP enzyme inhibitor in vitro. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.080
• 作为产物：
  描述：

  1,5-二氟-2,4-二硝基苯 在 氨 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 5.5h， 生成
  参考文献：
  名称：

  A reverse method for diversity introduction of benzimidazole to synthesize H+/K+-ATP enzyme inhibitors

  摘要：

  A series of 2-[(2-pyridylmethyl)sulfinyl]benzimidazole derivatives were synthesized via a solution phase synthetic route using a reversal method of diversity introduction. Using this synthetic strategy, we obtained two key intermediates (4-A and 4-B) simultaneously, which allows us to introduce diversity points onto the benzimidazole part of the final product under reliable reaction conditions to identify potent H+/K+-ATP enzyme inhibitors. Compound 141 (IC50 = 1.6 x 10 (5) M) was comparable with H+/K+-ATP enzyme inhibitor in vitro. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.080