N-(1H-Benzimidazol-2-ylmethyl)-N-[phenyl(pyridin-2-yl)methyl]butane-1,4-diamine | 1279695-05-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: N-(1H-Benzimidazol-2-ylmethyl)-N-[phenyl(pyridin-2-yl)methyl]butane-1,4-diamine
• 英文别名: N'-(1H-benzimidazol-2-ylmethyl)-N'-[phenyl(pyridin-2-yl)methyl]butane-1,4-diamine
• CAS: 1279695-05-4
• 化学式: C₂₄H₂₇N₅
• 分子量: 385.512
• InChiKey: XIZQCMFNLKHXPC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  29
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  70.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-(1H-Benzimidazol-2-ylmethyl)-N-[phenyl(pyridin-2-yl)methyl]butane-1,4-diamine 在 氢溴酸 、 溶剂黄146 作用下， 生成
  参考文献：
  名称：

  Design of novel CXCR4 antagonists that are potent inhibitors of T-tropic (X4) HIV-1 replication

  摘要：

  A novel series of CXCR4 antagonists were identified based on the substantial redesign of AMD070. These compounds possessed potent anti-HIV-1 activity and showed excellent pharmacokinetics in rat and dog. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.021
• 作为产物：
  描述：

  2-苯甲酰吡啶 在 三乙酰氧基硼氢化钠 、 N,N-二异丙基乙胺 、 potassium iodide 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 生成 N-(1H-Benzimidazol-2-ylmethyl)-N-[phenyl(pyridin-2-yl)methyl]butane-1,4-diamine
  参考文献：
  名称：

  Design of novel CXCR4 antagonists that are potent inhibitors of T-tropic (X4) HIV-1 replication

  摘要：

  A novel series of CXCR4 antagonists were identified based on the substantial redesign of AMD070. These compounds possessed potent anti-HIV-1 activity and showed excellent pharmacokinetics in rat and dog. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.021

文献信息

• Design of novel CXCR4 antagonists that are potent inhibitors of T-tropic (X4) HIV-1 replication
  作者：Renato Skerlj、Gary Bridger、Ernest McEachern、Curtis Harwig、Chris Smith、Alan Kaller、Duane Veale、Helen Yee、Krystyna Skupinska、Rossana Wauthy、Letian Wang、Ian Baird、Yongbao Zhu、Kate Burrage、Wen Yang、Michael Sartori、Dana Huskens、Erik De Clercq、Dominique Schols

  DOI：10.1016/j.bmcl.2011.01.021

  日期：2011.3

  A novel series of CXCR4 antagonists were identified based on the substantial redesign of AMD070. These compounds possessed potent anti-HIV-1 activity and showed excellent pharmacokinetics in rat and dog. (C) 2011 Elsevier Ltd. All rights reserved.