3-ethyl-4-methylanilinouracil | 87986-17-2

• 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: 3-ethyl-4-methylanilinouracil
• 英文别名: 6-(3-Ethyl-4-methylanilino)uracil；6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
• CAS: 87986-17-2
• 化学式: C₁₃H₁₅N₃O₂
• 分子量: 245.281
• InChiKey: GNENZJCWXXDRKE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  70.2
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-(5-氨基-2-甲基苯基)乙酮 在 sodium hydroxide 、 一水合肼 作用下， 以 乙二醇甲醚 、 二乙二醇 为溶剂， 反应 4.0h， 生成 3-ethyl-4-methylanilinouracil
  参考文献：
  名称：

  Quantitative structure-activity relationships of 6-anilinouracils as inhibitors of Bacillus subtilis DNA polymerase III

  摘要：

  Quantitative structure-activity relationships (QSAR) of a series of 6-anilinouracil derivatives were developed for their inhibitory activity against the wild-type DNA polymerase III (pol III) and a mutant enzyme, pol III/azp-12, derived from Bacillus subtilis. Interaction between inhibitors and both enzymes appears to result solely from hydrophobic binding. Comparison of the substituent contributions indicates increased hydrophobic character and a minor change of shape of the inhibitor binding site of the mutant enzyme. Because the two enzymes have identical Km values for substrates, the inhibitor binding site is thought to be distinct from the enzyme active site.

  DOI：

  10.1021/jm00368a013

文献信息

• [EN] NOVEL HETEROCYCLIC ANTIBACTERIAL COMPOUNDS<br/>[FR] NOUVEAUX COMPOSES ANTIBACTERIENS HETEROCYCLIQUES
  申请人：MICROBIOTIX INC

  公开号：WO2002102792A1

  公开（公告）日：2002-12-27

  The invention provides heterocyclic organic compounds that inhibit bacterial DNA polymerase IIIC and type II bacterial topoisomerase. The invention further provides compounds that are useful as intermediates in the synthesis of such heterocyclic organic compounds. Syntheses and uses of such heterocyclic organic molecules are also described.

  本发明提供了一些杂环有机化合物，可抑制细菌DNA聚合酶IIIC和II型细菌拓扑异构酶。本发明还提供了一些化合物，可用作合成此类杂环有机化合物的中间体。本发明还描述了这种杂环有机分子的合成和用途。
• ANTIBIOTIC PRODRUGS
  申请人：University of Massachusetts

  公开号：EP1185517A1

  公开（公告）日：2002-03-13
• EP1401829A4
  申请人：——

  公开号：EP1401829A4

  公开（公告）日：2004-10-27
• NOVEL HETEROCYCLIC ANTIBACTERIAL COMPOUNDS
  申请人：Microbiotix, Inc.

  公开号：EP1401829B1

  公开（公告）日：2012-08-22
• US6448256B1
  申请人：——

  公开号：US6448256B1

  公开（公告）日：2002-09-10