methyl [4-chloro-6-methyl-2-(4-nitrobenzyl)-5-pyrimidinyl]acetate | 780765-22-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl [4-chloro-6-methyl-2-(4-nitrobenzyl)-5-pyrimidinyl]acetate
• 英文别名: Methyl [4-chloro-6-methyl-2-(4-nitrobenzyl)pyrimidin-5-yl]acetate；methyl 2-[4-chloro-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate
• CAS: 780765-22-2
• 化学式: C₁₅H₁₄ClN₃O₄
• 分子量: 335.747
• InChiKey: YLOSZJHYPWGYEC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  97.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl [4-chloro-6-methyl-2-(4-nitrobenzyl)-5-pyrimidinyl]acetate 、 四氢吡咯 、 三乙胺 、 水 在 乙酸乙酯 、 碳酸氢钠 、 Brine 、 magnesium sulfate 、 crude product 、 silica gel 、 二氯甲烷 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 13.0h， 以to give methyl [4-methyl-2-(4-nitrobenzyl)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate (0.40 g, 80% yield) as a white powder的产率得到methyl [4-methyl-2-(4-nitrobenzyl)-6-(1-pyrrolidinyl)-5-pyrimidinyl]acetate
  参考文献：
  名称：

  PYRIMIDINE DERIVATIVES USEFUL FOR THE TREATMENT OF DISEASES MEDIATED BY CRTH2

  摘要：

  本发明涉及一种嘧啶衍生物(I)及其盐，可用作制药制剂的有效成分。本发明的嘧啶衍生物具有优异的CRTH2（G蛋白偶联趋化因子受体，在Th2细胞上表达）拮抗活性，可用于预防和治疗与CRTH2活性相关的疾病，特别是用于治疗过敏性疾病，如哮喘、过敏性鼻炎、特应性皮炎和过敏性结膜炎；嗜酸性粒细胞相关疾病，如Churg-Strauss综合症和鼻窦炎；嗜碱性粒细胞相关疾病，如嗜碱性白血病、慢性荨麻疹和人类及其他哺乳动物的嗜碱性白细胞增多症；以及以T淋巴细胞和大量白细胞浸润为特征的炎症性疾病，如牛皮癣、湿疹、炎症性肠病、溃疡性结肠炎、克罗恩病、慢性阻塞性肺疾病和关节炎。

  公开号：

  US20100322980A1
• 作为产物：
  描述：

  对硝基苯乙腈 在 盐酸 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 sodium methylate 、 N,N-二甲基苯胺 作用下， 以 1,4-二氧六环 、 甲醇 、 乙醇 、 三氯氧磷 为溶剂， 反应 45.0h， 生成 methyl [4-chloro-6-methyl-2-(4-nitrobenzyl)-5-pyrimidinyl]acetate
  参考文献：
  名称：

  Pyrimidinylacetic acid derivatives useful for the treatment of diseases mediated by CRTH2

  摘要：

  公开号：

  EP1471057B1

文献信息

• Pyrimidine derivatives useful for the treatment of diseases mediated by crth2
  申请人：Ly Tai-wei

  公开号：US20070129355A1

  公开（公告）日：2007-06-07

  The present invention relates to a pyrimidine derivative of the formula (I) and salts thereof which is useful as an active ingredient of pharmaceutical preparations. The pyrimidine derivative of the present invention has excellent CRTH2 (G-protein-coupled chemoattractant receptor, expressed on Th2 cells) antagonistic activity and can be used for the prophylaxis and treatment of diseases associated with CRTH2 activity, in particular for the treatment of allergic diseases, such as asthma, allergic rhinitis, atopic dermatitis, and allergic conjunctivitis; eosinophil-related diseases, such as Churg-Strauss syndrome and sinusitis; basophil-related diseases, such as basophilic leukemia, chronic urticaria and basophilic leukocytosis in human and other mammals; and inflammatory diseases characterized by T lymphocytes and profuse leukocyte infiltrates such as psoriasis, eczema, inflammatory bowel disease, ulcerative colitis, Crohn's disease, COPD (chronic obstructive pulmonary disorder) and arthritis.

  本发明涉及一种嘧啶衍生物（I）及其盐，可用作制药制剂的有效成分。本发明的嘧啶衍生物具有优异的CRTH2（G蛋白偶联化合物趋化因子受体，表达于Th2细胞上）拮抗活性，可用于预防和治疗与CRTH2活性相关的疾病，特别是用于治疗过敏性疾病，如哮喘、过敏性鼻炎、特应性皮炎和过敏性结膜炎；嗜酸性粒细胞相关疾病，如Churg-Strauss综合征和鼻窦炎；嗜碱性粒细胞相关疾病，如嗜碱性白血病、慢性荨麻疹和人类及其他哺乳动物的嗜碱性白细胞增多症；以及以T淋巴细胞和大量白细胞浸润为特征的炎性疾病，如牛皮癣、湿疹、炎症性肠病、溃疡性结肠炎、COPD（慢性阻塞性肺疾病）和关节炎。
• PYRIMIDINE DERIVATIVES USEFUL FOR THE TREATMENT OF DISEASES MEDIATED BY CRTH2
  申请人：Ly Tai-wei

  公开号：US20100322980A1

  公开（公告）日：2010-12-23

  The present invention relates to a pyrimidine derivative of the formula (I) and salts thereof which is useful as an active ingredient of pharmaceutical preparations. The pyrimidine derivative of the present invention has excellent CRTH2 (G-protein-coupled chemoattractant receptor, expressed on Th2 cells) antagonistic activity and can be used for the prophylaxis and treatment of diseases associated with CRTH2 activity, in particular for the treatment of allergic diseases, such as asthma, allergic rhinitis, atopic dermatitis, and allergic conjunctivitis; eosinophil-related diseases, such as Churg-Strauss syndrome and sinusitis; basophil-related diseases, such as basophilic leukemia, chronic urticaria and basophilic leukocytosis in human and other mammals; and inflammatory diseases characterized by T lymphocytes and profuse leukocyte infiltrates such as psoriasis, eczema, inflammatory bowel disease, ulcerative colitis, Crohn's disease, COPD (chronic obstructive pulmonary disorder) and arthritis.

  本发明涉及一种嘧啶衍生物(I)及其盐，可用作制药制剂的有效成分。本发明的嘧啶衍生物具有优异的CRTH2（G蛋白偶联趋化因子受体，在Th2细胞上表达）拮抗活性，可用于预防和治疗与CRTH2活性相关的疾病，特别是用于治疗过敏性疾病，如哮喘、过敏性鼻炎、特应性皮炎和过敏性结膜炎；嗜酸性粒细胞相关疾病，如Churg-Strauss综合症和鼻窦炎；嗜碱性粒细胞相关疾病，如嗜碱性白血病、慢性荨麻疹和人类及其他哺乳动物的嗜碱性白细胞增多症；以及以T淋巴细胞和大量白细胞浸润为特征的炎症性疾病，如牛皮癣、湿疹、炎症性肠病、溃疡性结肠炎、克罗恩病、慢性阻塞性肺疾病和关节炎。
• Alkylthio Pyrimidines As CRTH2 Antagonists
  申请人：Ly Tai Wei

  公开号：US20100298361A1

  公开（公告）日：2010-11-25

  Provided herein are alkylthio substituted pyrimidine compounds having CRTH2 (G-protein-coupled chemoattractant receptor, expressed on Th2 cells) antagonistic activity, useful for the treatment or prophylaxis of diseases associated with CRTH2 activity, including the treatment of allergic diseases, eosinophil-related diseases and basophil-related diseases.
• US7812160B2
  申请人：——

  公开号：US7812160B2

  公开（公告）日：2010-10-12
• US7960393B2
  申请人：——

  公开号：US7960393B2

  公开（公告）日：2011-06-14