1-(2-氯-4-嘧啶基)氮杂环庚烷 | 141924-04-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 1-(2-氯-4-嘧啶基)氮杂环庚烷
• 英文名称: 1-(2-chloropyrimidin-4-yl)azepane
• 英文别名: 1-(2-chloro-4-pyrimidinyl)azepane；2-chloro-4-(perhydroazepin-1-yl)pyrimidine
• CAS: 141924-04-1
• 化学式: C₁₀H₁₄ClN₃
• mdl: MFCD09750124
• 分子量: 211.694
• InChiKey: YJYMMSKOKOREMP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  29
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-苄基-3-氨基吡咯烷 、 1-(2-氯-4-嘧啶基)氮杂环庚烷 反应 16.0h， 生成 4-azepan-1-yl-N-(1-benzylpyrrolidin-3-yl)pyrimidin-2-amine
  参考文献：
  名称：

  EP1571146

  摘要：

  公开号：
• 作为产物：
  描述：

  环己亚胺 、 2,4-二氯嘧啶 在 4-（（1R，3R，5S，7R）-1,3,5-三氮杂-7-磷金刚烷-1-ium-1-基）丁烷-1-磺酸盐 、 copper(II) acetate monohydrate 、 potassium phosphate 作用下， 以 水 为溶剂， 以90 %的产率得到1-(2-氯-4-嘧啶基)氮杂环庚烷
  参考文献：
  名称：

  Cu(II)/PTABS 促进的多氯嘧啶区域选择性 SNAr 胺化及机理理解

  摘要：

  多卤杂芳烃（尤其是嘧啶）的区域选择性胺化对于药物合成应用具有广泛的合成和商业相关性，但由于缺乏有效的合成策略而受到困扰。在此，我们报告了 Cu(II)/PTABS 促进的多氯嘧啶的高度区域选择性亲核芳香取代 (S N Ar)，并通过 DFT 预测不同 C-Cl 键的键解离能。Cu(II)-PTABS 的独特反应性归因于已知在这些反应中起作用的配位/活化机制，但也提供了对催化物质的进一步见解。

  DOI：

  10.1021/acs.joc.3c01003

文献信息

• Pyrimidine compounds
  申请人：Yen Chi-Feng

  公开号：US20060281712A1

  公开（公告）日：2006-12-14

  This invention relates to a method for treating inflammatory diseases or immune diseases, developmental or degenerative diseases, or tissue injuries. The method includes administering to a subject in need thereof an effective amount of one or more compounds of formula (I). Each variable in this formula is defined in the specification.

  这项发明涉及一种治疗炎症性疾病或免疫性疾病、发育性或退行性疾病或组织损伤的方法。该方法包括向需要的受试者施用一种或多种式(I)化合物的有效量。该式中的每个变量在说明书中有定义。
• Nitrogen-containing heterocyclic derivatives and drugs containing the same as the active ingredient
  申请人：Nishizawa Rena

  公开号：US20060178399A1

  公开（公告）日：2006-08-10

  A compound represented by the following general formula (I), its salt, solvates thereof or prodrugs thereof: (wherein each symbol is as defined in the description.) The compounds represented by the general formula (I) are useful in preventing and/or treating various inflammatory diseases (asthma, nephritis, nephropathy, hepatitis, arthritis, rheumatoid arthritis, rhinitis, conjunctivitis, ulcerative colitis, etc.), immunological diseases (autoimmune diseases, rejection in organ transplantation, immunosuppression, psoriasis, multiple sclerosis, etc.), infection with human immunodeficiency virus (acquired immunodeficiency syndrome, etc.), allergic diseases (atopic dermatitis, urticaria, allergic bronchoplumonary aspergillosis, allergic eosinophilic gastroenteritis, etc.), ischemic reperfusion injury, acute respiratory distress syndrome, shock accompanying bacterial infection, diabetes, cancer metastasis and so on.

  以下是通式（I）所代表的化合物、其盐、溶剂化物或前药：（其中每个符号如描述中所定义）。通式（I）所代表的化合物在预防和/或治疗各种炎症性疾病（哮喘、肾炎、肾病、肝炎、关节炎、类风湿性关节炎、鼻炎、结膜炎、溃疡性结肠炎等）、免疫性疾病（自身免疫性疾病、器官移植排斥、免疫抑制、银屑病、多发性硬化症等）、人类免疫缺陷病毒感染（获得性免疫缺陷综合症等）、过敏性疾病（特应性皮炎、荨麻疹、过敏性支气管肺曲霉病、过敏性嗜酸性胃肠炎等）、缺血再灌注损伤、急性呼吸窘迫综合症、细菌感染伴随的休克、糖尿病、癌转移等方面具有用途。
• NITROGENOUS HETEROCYCLIC COMPOUND AND MEDICINAL USE THEREOF
  申请人：Ochiai Hiroshi

  公开号：US20090233908A1

  公开（公告）日：2009-09-17

  A compound represented by formula (I): (wherein the symbols are the same as defined in the description), a salt thereof, an N-oxide thereof, a solvate thereof or a prodrug thereof, and medicinal use thereof. The compound represented by formula (I) has CXCR4 antagonistic activity. It is hence useful as, e.g., a preventive and/or therapeutic agent for CXCR4-mediated diseases such as inflammatory/immunologic diseases (e.g., rheumatoid arthritis, arthritis, retinopathy, pulmonary fibrosis, and rejection reactions of transplanted organs), allergic diseases, infections diseases (e.g., human immunodeficiency virus infection and acquired immunologic deficiency syndrome), psychoneurotic diseases, cerebral diseases, cardiac/vascular disease, metabolic diseases, cancer diseases (e.g., cancer, cancer metastasis) or as an agent for regeneration therapy.

  化合物的化学式为（I）：（其中符号的定义与说明书中相同），其盐，N-氧化物，溶剂化合物或前药，以及其药用。化合物（I）具有CXCR4拮抗活性。因此，它可用作预防和/或治疗CXCR4介导疾病的药物，例如炎症/免疫疾病（例如类风湿性关节炎，关节炎，视网膜病变，肺纤维化和移植器官的排斥反应），过敏性疾病，感染性疾病（例如人类免疫缺陷病毒感染和获得性免疫缺陷综合症），心理神经疾病，脑部疾病，心血管疾病，代谢性疾病，癌症（例如癌症，癌症转移）或再生治疗剂。
• 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。)