1-(4-chlorophenyl)-2-(2-imino-3-propyl-2,3-dihydro-1H-benzimidazol-1-yl)ethanone hydrobromide | 683743-65-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(4-chlorophenyl)-2-(2-imino-3-propyl-2,3-dihydro-1H-benzimidazol-1-yl)ethanone hydrobromide
• 英文别名: 1-(4-chlorophenyl)-2-(2-imino-3-propylbenzimidazol-1-yl)ethanone
• CAS: 683743-65-9
• 化学式: C₁₈H₁₈ClN₃O
• 分子量: 327.813
• InChiKey: UJDWHTUENPHQKB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  47.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1-丙基-1H-苯并咪唑-2-胺 、 2'-溴-4-氯苯乙酮 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-(4-chlorophenyl)-2-(2-imino-3-propyl-2,3-dihydro-1H-benzimidazol-1-yl)ethanone hydrobromide
  参考文献：
  名称：

  Lead identification of 2-iminobenzimidazole antagonists of the chemokine receptor CXCR3

  摘要：

  Modi. cation of a 2-iminobenzimidazole series derived from an HTS hit resulted in compounds with improved in-vitro species selectivity. Incorporation of an 8-quinoline amide and conformational rigidification of an aliphatic tether furnished potent compounds suitable for further lead optimization. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.02.049

文献信息

• Lead identification of 2-iminobenzimidazole antagonists of the chemokine receptor CXCR3
  作者：Martin E. Hayes、Eric C. Breinlinger、Grier A. Wallace、Pintipa Grongsaard、Wenyan Miao、Michael J. McPherson、Robert H. Stoffel、David W. Green、Gregory P. Roth

  DOI：10.1016/j.bmcl.2008.02.049

  日期：2008.4

  Modi. cation of a 2-iminobenzimidazole series derived from an HTS hit resulted in compounds with improved in-vitro species selectivity. Incorporation of an 8-quinoline amide and conformational rigidification of an aliphatic tether furnished potent compounds suitable for further lead optimization. (C) 2008 Elsevier Ltd. All rights reserved.