1-(2-methylthiopyrimidin-4-yl)-1-oxo-2-(3-trifluoromethylphenyl)ethane | 271247-45-1

• 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: 1-(2-methylthiopyrimidin-4-yl)-1-oxo-2-(3-trifluoromethylphenyl)ethane
• 英文别名: 1-(2-methylsulfanylpyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
• CAS: 271247-45-1
• 化学式: C₁₄H₁₁F₃N₂OS
• 分子量: 312.315
• InChiKey: QOUUKSUCWJWRLC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  68.2
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  1-(2-methylthiopyrimidin-4-yl)-1-oxo-2-(3-trifluoromethylphenyl)ethane 在 sodium hydride 、 2,3-二氯-5,6-二氰基-1,4-苯醌 、 肼 作用下， 以 乙醇 、 二甲基亚砜 、 甲苯 为溶剂， 反应 25.75h， 生成 3-(2-methylthiopyrimidin-4-yl)-4-(3-trifluoromethylphenyl)-6-(N-carbobenzoxypiperidin-4-yl)peridazine
  参考文献：
  名称：

  Pyridazine based inhibitors of p38 MAPK

  摘要：

  Trisubstituted pyridazines were synthesized and evaluated as in vitro inhibitors of p38 MAPK. The most active isomers were those possessing an aryl group alpha and a heteroaryl group beta relative to the nitrogen atom in the 2-position of the central pyridazine. Additionally, substitution in the 6-position of the central pyridazine with a variety of dialkylamino substituents afforded a set of inhibitors having good (p38 IC50 1-20 nM) in vitro activity. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00834-4
• 作为产物：
  描述：

  1-氯甲基-3-三氟甲基苯 、 N-甲氧基-N-甲基-2-(甲硫基)嘧啶-4-甲酰胺 在 碘 magnesium 作用下， 以 乙醚 为溶剂， 反应 5.5h， 生成 1-(2-methylthiopyrimidin-4-yl)-1-oxo-2-(3-trifluoromethylphenyl)ethane
  参考文献：
  名称：

  Compounds having cytokine inhibitory activity

  摘要：

  公开了化合物的结构式（I）及其药学上可接受的盐，其对治疗细胞因子介导的疾病如关节炎具有实用性。

  公开号：

  US06350744B1

文献信息

• Compounds having cytokine inhibitory activity
  申请人：Merck & Co., Inc.

  公开号：US06350744B1

  公开（公告）日：2002-02-26

  There are disclosed compounds of formula (I) and pharmaceutically acceptable salts thereof which exhibit utility for the treatment of cytokine mediated diseases such as arthritis.

  公开了化合物的结构式（I）及其药学上可接受的盐，其对治疗细胞因子介导的疾病如关节炎具有实用性。
• US6350744B1
  申请人：——

  公开号：US6350744B1

  公开（公告）日：2002-02-26
• Pyridazine based inhibitors of p38 MAPK
  作者：Charles J McIntyre、Gerald S Ponticello、Nigel J Liverton、Stephen J O’Keefe、Edward A O’Neill、Margaret Pang、Cheryl D Schwartz、David A Claremon

  DOI：10.1016/s0960-894x(01)00834-4

  日期：2002.2

  Trisubstituted pyridazines were synthesized and evaluated as in vitro inhibitors of p38 MAPK. The most active isomers were those possessing an aryl group alpha and a heteroaryl group beta relative to the nitrogen atom in the 2-position of the central pyridazine. Additionally, substitution in the 6-position of the central pyridazine with a variety of dialkylamino substituents afforded a set of inhibitors having good (p38 IC50 1-20 nM) in vitro activity. (C) 2002 Elsevier Science Ltd. All rights reserved.