2-Methoxy-4-(phenylmethyl)-3-pyridinecarbamic acid 1,1-dimethylethyl ester | 162709-18-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-Methoxy-4-(phenylmethyl)-3-pyridinecarbamic acid 1,1-dimethylethyl ester
• 英文别名: tert-butyl (4-benzyl-2-methoxypyridin-3-yl)carbamate；tert-butyl N-(4-benzyl-2-methoxypyridin-3-yl)carbamate
• CAS: 162709-18-4
• 化学式: C₁₈H₂₂N₂O₃
• 分子量: 314.384
• InChiKey: BTJMNKJNUGLBJO-UHFFFAOYSA-N

物化性质

• 沸点：
  402.6±45.0 °C(predicted)
• 密度：
  1.142±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  60.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-Methoxy-4-(phenylmethyl)-3-pyridinecarbamic acid 1,1-dimethylethyl ester 在 盐酸 、 copper(l) iodide 、 potassium carbonate 、 溶剂黄146 、 L-脯氨酸 、 sodium nitrite 作用下， 以 水 、 二甲基亚砜 、 乙酸乙酯 为溶剂， 反应 2.0h， 生成 7-methoxy-1,3-diphenyl-1H-pyrazolo[3,4-c]pyridine
  参考文献：
  名称：

  EP2857400

  摘要：

  公开号：
• 作为产物：
  描述：

  溴甲苯 、 2-甲氧基吡啶-3-氨基甲酸叔丁酯 在 正丁基锂 、 四甲基乙二胺 作用下， 以 乙醚 、 正己烷 为溶剂， 以67%的产率得到2-Methoxy-4-(phenylmethyl)-3-pyridinecarbamic acid 1,1-dimethylethyl ester
  参考文献：
  名称：

  Directed Lithiation of 3-[(tert-Butoxycarbonyl)amino]-2-methoxypyridines: Synthetic Route to Nevirapine and Its 4-Substituted Derivatives

  摘要：

  DOI：

  10.1021/jo00111a056

文献信息

• HETEROCYCLIC COMPOUND
  申请人：TAKEDA PHARMACEUTICAL COMPANY LIMITED

  公开号：US20150141406A1

  公开（公告）日：2015-05-21

  The present invention provides a compound having a superior JAK inhibitory action, which is useful as an agent for the prophylaxis or treatment of autoimmune diseases (rheumatoid arthritis, psoriasis, inflammatory bowel disease, Sjogren's syndrome, Behcet's disease, multiple sclerosis, systemic lupus erythematosus, etc.), cancer (leukemia, uterine leiomyosarcoma, prostate cancer, multiple myeloma, cachexia, myelofibrosis, etc.) and the like, or a salt thereof. The present invention relates to a compound represented by the formula wherein each symbol is as defined in the specification, or a salt thereof.

  本发明提供了一种具有优异的JAK抑制作用的化合物，可用作自身免疫性疾病（类风湿性关节炎、银屑病、炎症性肠病、干燥综合征、Behcet病、多发性硬化症、系统性红斑狼疮等）、癌症（白血病、子宫平滑肌肉肉瘤、前列腺癌、多发性骨髓瘤、消瘦、骨髓纤维化等）等的预防或治疗剂，或其盐。本发明涉及一个由公式表示的化合物，其中每个符号如规范中所定义，或其盐。
• Heterocyclic compound
  申请人：TAKEDA PHARMACEUTICAL COMPANY LIMITED

  公开号：US09371320B2

  公开（公告）日：2016-06-21

  The present invention provides a compound having a superior JAK inhibitory action, which is useful as an agent for the prophylaxis or treatment of autoimmune diseases (rheumatoid arthritis, psoriasis, inflammatory bowel disease, Sjogren's syndrome, Behcet's disease, multiple sclerosis, systemic lupus erythematosus, etc.), cancer (leukemia, uterine leiomyosarcoma, prostate cancer, multiple myeloma, cachexia, myelofibrosis, etc.) and the like, or a salt thereof. The present invention relates to a compound represented by the formula wherein each symbol is as defined in the specification, or a salt thereof.

  本发明提供了一种具有优异的JAK抑制作用的化合物，可用作自身免疫性疾病（类风湿性关节炎、牛皮癣、炎症性肠病、Sjogren综合症、Behcet病、多发性硬化症、系统性红斑狼疮等）、癌症（白血病、子宫平滑肌肉肉瘤、前列腺癌、多发性骨髓瘤、消耗症、骨髓纤维化等）等的预防或治疗剂，或其盐。本发明涉及一种由式中各符号如规范中所定义的化合物，或其盐。
• Novel Non-nucleoside Inhibitors of Human Immunodeficiency Virus Type 1 Reverse Transcriptase. 5. 4-Substituted and 2,4-Disubstituted Analogs of Nevirapine
  作者：Terence A. Kelly、John R. Proudfoot、Daniel W. McNeil、Usha R. Patel、Eva David、Karl D. Hargrave、Peter M. Grob、Mario Cardozo、Atul Agarwal、Julian Adams

  DOI：10.1021/jm00024a011

  日期：1995.11

  Molecular modeling analysis of the recently published X-ray crystal structure of nevirapine bound to wild type human immunodeficiency virus type 1 reverse transcriptase (WT-PT) indicated the presence of a lipophilic cavity proximal to the 4-position of the inhibitor. A series of 4-substituted derivatives of nevirapine were thus synthesized to assess structure-activity relationships (SARs) and to see if increased binding to this region might translate into greater activity against mutant RTs. The results show that compounds with an appropriately spaced aryl ring appended to the 4-position of the dipyridodiazepinone ring system show good activity against WT-RT. Furthermore certain derivatives appear to inhibit the Y181C mutant RT. Attempts to combine these results with the recent discovery that 2-substituents enhance activity against the Y181C mutant led to a few compounds with moderate activity against both enzymes. The SAR of these two positions, however, could not be combined in a simple fashion.
• EP2857400
  申请人：——

  公开号：——

  公开（公告）日：——
• Directed Lithiation of 3-[(tert-Butoxycarbonyl)amino]-2-methoxypyridines: Synthetic Route to Nevirapine and Its 4-Substituted Derivatives
  作者：Terence A. Kelly、Usha R. Patel

  DOI：10.1021/jo00111a056

  日期：1995.3