5-isothiocyanato-2-methylpyridine | 860427-21-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 5-isothiocyanato-2-methylpyridine
• CAS: 860427-21-0
• 化学式: C₇H₆N₂S
• 分子量: 150.204
• InChiKey: NBAODYMCMUGIBS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  57.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-isothiocyanato-2-methylpyridine 在 caesium carbonate 、 对甲苯磺酸 作用下， 以 甲醇 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.5h， 生成
  参考文献：
  名称：

  Optimization of 1,2,4-Triazole-Based p97 Inhibitors for the Treatment of Cancer

  摘要：

  DOI：

  10.1021/acsmedchemlett.3c00163
• 作为产物：
  描述：

  3-氨基-6-甲基吡啶 、 硫光气 在 碳酸氢钠 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 2.0h， 以94%的产率得到5-isothiocyanato-2-methylpyridine
  参考文献：
  名称：

  Design, Synthesis, and Evaluation of New Thiadiazole-Based Direct Inhibitors of Enoyl Acyl Carrier Protein Reductase (InhA) for the Treatment of Tuberculosis

  摘要：

  Mycobacterial enoyl acyl carrier protein reductase (InhA) is a clinically validated target for the treatment of tuberculosis infections, a disease that still causes the death of at least a million people annually. A known class of potent, direct, and competitive InhA inhibitors based on a tetracyclic thiadiazole structure has been shown to have in vivo activity in murine models of tuberculosis infection. On the basis of this template, we have here explored the medicinal chemistry of truncated analogues that have only three aromatic rings. In particular, compounds 8b, 8d, 8f, 8l, and 8n show interesting features, including low nanomolar InhA IC50, submicromolar antimycobacterial potency, and improved physicochemical profiles in comparison with the tetracyclic analogues. From this series, 8d is identified as having the best balance of potency and properties, whereby the resolved 8d S-enatiomer shows encouraging in vivo efficacy.

  DOI：

  10.1021/jm501029r

文献信息

• CONDENSED RING GROUP AZACYCLOBUTYL TRIAZOLE DERIVATIVE, PREPARATION METHOD THEREFOR AND USE THEREOF IN MEDICINE
  申请人：Jiangsu Hengrui Medicine Co., Ltd.

  公开号：EP3560918A1

  公开（公告）日：2019-10-30

  The present invention relates to a condensed ring group azacyclobutyl triazole derivative, a preparation method therefor and use thereof in medicine. In particular, the present invention relates to a novel condensed ring group azacyclobutyl triazole derivative as represented by general formula (I), a preparation method therefor, a pharmaceutical composition comprising the derivative, use thereof as a therapeutic agent, in particular as an oxytocin antagonist, and use thereof in the preparation of a medicament used for treating or preventing a disease or a condition that is known or can exhibit a beneficial effect of inhibiting oxytocin. The definition for each substituent in general formula (I) is the same as that in the description.

  本发明涉及一种缩合环基氮杂环丁基三唑衍生物、其制备方法及其在医药中的用途。特别是，本发明涉及一种由通式（I）表示的新型缩环基氮杂环丁基三唑衍生物、其制备方法、包含该衍生物的药物组合物、其作为治疗剂的用途，特别是作为催产素拮抗剂的用途，以及其在制备用于治疗或预防已知或可表现出抑制催产素的有益效果的疾病或病症的药物中的用途。通式（I）中各取代基的定义与说明中的相同。
• Condensed ring group azacyclobutyl triazole derivative, preparation method therefor and use thereof in medicine
  申请人：Jiangsu Hengrui Medicine Co., Ltd.

  公开号：US10889569B2

  公开（公告）日：2021-01-12

  A condensed ring group azacyclobutyl triazole derivative, a preparation method therefor and use thereof in medicine are provided. In particular, a condensed ring group azacyclobutyl triazole derivative as represented by general formula (I), a preparation method therefor, a pharmaceutical composition containing the derivative, use thereof as a therapeutic agent, in particular as an oxytocin antagonist, and for treating or preventing a disease or a condition that is known or can exhibit a beneficial effect of inhibiting oxytocin are provided. The definition for each substituent in general formula (I) is the same as that in the description.

  本发明提供了一种缩合环基氮杂环丁基三唑衍生物、其制备方法及其在医药中的用途。特别是提供了通式（I）所代表的缩合环基氮杂环丁基三唑衍生物、其制备方法、含有该衍生物的药物组合物、其作为治疗剂（特别是作为催产素拮抗剂）的用途以及用于治疗或预防已知或可表现出抑制催产素的有益效果的疾病或病症的用途。通式（I）中各取代基的定义与描述中的相同。
• [EN] HETEROAROMATIC ISOTHIOCYANATES<br/>[FR] ISOTHIOCYANATES HÉTÉROAROMATIQUES
  申请人：[en]MERCK PATENT GMBH

  公开号：WO2022128845A1

  公开（公告）日：2022-06-23

  The present invention relates to heteroaromatic isothiocyanates of formula N as defined in claim 1, to liquid-crystalline media comprising one or more compounds of formula N and to high-frequency components comprising these media, especially microwave components for high-frequency devices, such as devices for shifting the phase of microwaves, tunable filters, tunable metamaterial structures, and electronic beam steering antennas, e.g. phased array antennas.