5-Methylmercapto-3-oxo-6-methyl-2,3-dihydro-1,2,4-triazin | 16946-85-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 5-Methylmercapto-3-oxo-6-methyl-2,3-dihydro-1,2,4-triazin
• 英文别名: 6-methyl-5-methylsulfanyl-2H-[1,2,4]triazin-3-one；6-methyl-5-methylsulfanyl-2H-1,2,4-triazin-3-one
• CAS: 16946-85-3
• 化学式: C₅H₇N₃OS
• 分子量: 157.196
• InChiKey: QAUDRLYWVFASED-UHFFFAOYSA-N

物化性质

• 密度：
  1.44±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  79.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-Methylmercapto-3-oxo-6-methyl-2,3-dihydro-1,2,4-triazin 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以88.4%的产率得到6-methyl-4,5-dihydro-2H-[1,2,4]triazin-3-one
  参考文献：
  名称：

  Nakayama, Yoshinori; Sanemitsu, Yuzuru; Mizutani, Masato, Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 631 - 632

  摘要：

  DOI：

文献信息

• Design, synthesis and biological evaluation of 2-aminopyrimidinones and their 6-aza-analogs as a new class of CK2 inhibitors
  作者：Maksym O. Chekanov、Olga V. Ostrynska、Sergii S. Tarnavskyi、Anatoliy R. Synyugin、Nadiia V. Briukhovetska、Volodymyr G. Bdzhola、Alexander E. Pashenko、Andrey A. Fokin、Sergiy M. Yarmoluk

  DOI：10.3109/14756366.2013.837898

  日期：2014.10.1

  In order to find the new potent CK2 inhibitors the 60 derivatives of 2-aminopyrimidinone and their 6-aza-substituted analogs were synthesized and tested in vitro. Among them, the most efficient inhibitor 2-hydroxy-5-[4-(4-methoxyphehyl)-6-oxo-1,6-dihydropyrimidin-2-ylamino] benzoic acid was identified (IC50 = 1.1 mu M). The structure-activity relationship study of newly synthesized derivatives was carried out and their binding mode with adenosine triphosphate-acceptor site of CK2 was proposed.
• NAKAYAMA YOSHINORI; SANEMITSU YUZURU; MIZUTANI MASATO; YOSHIOKA HIROSUKE, J. HETEROCYCL. CHEM., 1981, 18, NO 3, 631-632
  作者：NAKAYAMA YOSHINORI、 SANEMITSU YUZURU、 MIZUTANI MASATO、 YOSHIOKA HIROSUKE

  DOI：——

  日期：——
• Nakayama, Yoshinori; Sanemitsu, Yuzuru; Mizutani, Masato, Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 631 - 632
  作者：Nakayama, Yoshinori、Sanemitsu, Yuzuru、Mizutani, Masato、Yoshioka, Hirosuke

  DOI：——

  日期：——