2-[1-(3-methylbutyl)pyrrolidin-2-ylmethylamino]-4-(perhydroazepin-1-yl)pyrimidine

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-[1-(3-methylbutyl)pyrrolidin-2-ylmethylamino]-4-(perhydroazepin-1-yl)pyrimidine
• 英文别名: 4-(azepan-1-yl)-N-[[1-(3-methylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
• 化学式: C₂₀H₃₅N₅
• 分子量: 345.531
• InChiKey: PZSOTBQLFRIECA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  44.3
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-(azepan-1-yl)-N-(pyrrolidin-2-ylmethyl)pyrimidin-2-amine 、 异戊醛 在 三乙酰氧基硼氢化钠 、 溶剂黄146 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 8.0h， 生成 2-[1-(3-methylbutyl)pyrrolidin-2-ylmethylamino]-4-(perhydroazepin-1-yl)pyrimidine
  参考文献：
  名称：

  EP1571146

  摘要：

  公开号：

文献信息

• Nitrogen-containing heterocyclic compounds and medicinal use thereof
  申请人：Habashita Hiromu

  公开号：US20070167459A1

  公开（公告）日：2007-07-19

  The compound represented by formulae (I) and (II), the salt thereof, the N-oxide thereof or the solvate thereof, or the prodrug thereof and the pharmaceutical composition comprising thereof have a CXCR4-regulating effect, and they are effective in treatment and prevention of various inflammatory disease, various allergic disease, acquired immunodeficiency syndrome infection with human immunodeficiency virus, or agents for regeneration therapy. (wherein ring A represents a nitrogen-containing heterocyclic group which may have a substituent(s); ring B represents a homocyclic group which may have a substituent(s) or a heterocyclic group which may have a substituent(s); and Y represents a hydrocarbon group which may have a substituent(s), a heterocyclic group which may have a substituent(s), an amino group which may be protected, a hydroxyl group which may be protected or a mercapto group which may be protected; T represents ring A or an amino group which may be protected.)

  式(I)和(II)所代表的化合物、其盐、N-氧化物或溶剂合物、或其前药，以及包含它们的制药组合物具有CXCR4调节作用，它们对各种炎症性疾病、各种过敏性疾病、艾滋病毒感染、或再生治疗剂具有治疗和预防作用。(其中环A代表可能具有取代基的含氮杂环基团；环B代表可能具有取代基的同环基团或可能具有取代基的杂环基团；Y代表可能具有取代基的碳氢基团、可能具有取代基的杂环基团、可能被保护的氨基、可能被保护的羟基或可能被保护的巯基；T代表环A或可能被保护的氨基。)
• NITROGEN-CONTAINING HETEROCYCLIC COMPOUNDS AND MEDICINAL USE THEREOF
  申请人：HABASHITA Hiromu

  公开号：US20120156219A1

  公开（公告）日：2012-06-21

  The compound represented by formulae (I) and (II), the salt thereof, the N-oxide thereof or the solvate thereof, or the prodrug thereof and the pharmaceutical composition comprising thereof have a CXCR4-regulating effect, and they are effective in treatment and prevention of various inflammatory disease, various allergic disease, acquired immunodeficiency syndrome infection with human immunodeficiency virus, or agents for regeneration therapy. (wherein ring A represents a nitrogen-containing heterocyclic group which may have a substituent(s); ring B represents a homocyclic group which may have a substituent(s) or a heterocyclic group which may have a substituent(s); and Y represents a hydrocarbon group which may have a substituent(s), a heterocyclic group which may have a substituent(s), an amino group which may be protected, a hydroxyl group which may be protected or a mercapto group which may be protected; T represents ring A or an amino group which may be protected.)

  化合物(I)和(II)的化学式、其盐、N-氧化物或其溶剂化物，或其前药以及包含它们的制药组合物具有CXCR4调节作用，对各种炎症性疾病、各种过敏性疾病、人类免疫缺陷病毒感染的获得性免疫缺陷综合症，或再生治疗剂具有治疗和预防作用。(其中环A代表一个含氮杂环基团，可以有取代基；环B代表一个同环基团，可以有取代基或一个含氮杂环基团，可以有取代基；Y代表一个碳氢基团，可以有取代基，一个含氮杂环基团，可以有取代基，一个氨基可以被保护，一个羟基可以被保护或一个巯基可以被保护；T代表环A或一个氨基可以被保护。)
• US7759336B2
  申请人：——

  公开号：US7759336B2

  公开（公告）日：2010-07-20
• US8153625B2
  申请人：——

  公开号：US8153625B2

  公开（公告）日：2012-04-10
• EP1571146
  申请人：——

  公开号：——

  公开（公告）日：——