5-benzyl-6-methyl-2-methylthio-4-pyrimidone | 54855-88-8

• 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-benzyl-6-methyl-2-methylthio-4-pyrimidone
• 英文别名: 5-benzyl-6-methyl-2-methylsulfanyl-1H-pyrimidin-4-one；5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
• CAS: 54855-88-8
• 化学式: C₁₃H₁₄N₂OS
• mdl: MFCD02349338
• 分子量: 246.333
• InChiKey: OENAVOGIKPEVCP-UHFFFAOYSA-N

物化性质

• 沸点：
  392.9±35.0 °C(Predicted)
• 密度：
  1.20±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  17
• 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：
  66.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-氨基水杨酸 、 5-benzyl-6-methyl-2-methylthio-4-pyrimidone 在 吡啶 作用下， 反应 8.0h， 生成 5-[(5-Benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]-2-hydroxybenzoicacid
  参考文献：
  名称：

  Design, synthesis and biological evaluation of 2-aminopyrimidinones and their 6-aza-analogs as a new class of CK2 inhibitors

  摘要：

  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.

  DOI：

  10.3109/14756366.2013.837898
• 作为产物：
  描述：

  2-苄基乙酰乙酸乙酯 在 sodium hydroxide 、 sodium ethanolate 作用下， 以 乙醇 为溶剂， 生成 5-benzyl-6-methyl-2-methylthio-4-pyrimidone
  参考文献：
  名称：

  Isocytosine H2-receptor histamine antagonists I. Oxmetidine and related compounds

  摘要：

  DOI：

  10.1016/0223-5234(88)90167-5

文献信息

• H2 histamine receptor inhibitors
  申请人：Smith Kline & French Laboratories, Inc.

  公开号：US03932644A1

  公开（公告）日：1976-01-13

  Heterocyclic compounds which are inhibitors of histamine activity, in particular, inhibitors of H-2 histamine receptors. A specific compound of this invention is 2-[2-(4-methyl-5-imidazolylmethylthio)ethylamino]-4-pyrimidone.

  这个发明的特定化合物是2-[2-(4-甲基-5-咪唑甲硫基)乙基氨基]-4-嘧啶酮。
• Pharmacologically active compounds
  申请人：Smith Kline & French Laboratories Limited

  公开号：US04399142A1

  公开（公告）日：1983-08-16

  Heterocyclic compounds which are inhibitors of histamine activity, in particular, inhibitors of H-2 histamine receptors. A specific compound of this invention is 2-[2-(4-methyl-5-imidazolymethylthio)ethylamino]-4-pyrimidone.

  这段话的中文翻译如下： 杂环化合物是组织胺活性的抑制剂，特别是H-2组织胺受体的抑制剂。本发明的一种特定化合物是2-[2-(4-甲基-5-咪唑甲硫基)乙基氨基]-4-嘧啶酮。
• Imidazo alkylamino pyrimidones
  申请人：Smith Kline & French Laboratories Limited

  公开号：US04153793A1

  公开（公告）日：1979-05-08

  Heterocyclic compounds which are inhibitors of histamine activity, in particular, inhibitors of H-2 histamine receptors. A specific compound of this invention is 2-[2-(4-methyl-5-imidazolylmethylthio)ethylamino]-4-pyrimidone.

  这是一种抑制组胺活性的杂环化合物，特别是抑制H-2组胺受体的化合物。本发明中的一种特定化合物是2-[2-(4-甲基-5-咪唑基甲硫基)乙基氨基]-4-嘧啶酮。
• Pharmacologically active compounds as inhibitors of H-2 histamine
  申请人：Smith Kline & French Laboratories Limited

  公开号：US04181730A1

  公开（公告）日：1980-01-01

  Heterocyclic compounds which are inhibitors of histamine activity, in particular, inhibitors of H-2 histamine receptors. A specific compound of this invention is 2-[2-(4-methyl-5-imidazolylmethylthio)ethylamino]-4-pyrimidone.

  这是一种抑制组胺活性的杂环化合物，特别是抑制H-2组胺受体的抑制剂。该发明的一个具体化合物是2-[2-(4-甲基-5-咪唑甲基硫基)乙基氨基]-4-嘧啶酮。
• Compositions and methods for inhibiting H.sub.2 histamine receptors
  申请人：Smith Kline & French Laboratories Limited

  公开号：US04005205A1

  公开（公告）日：1977-01-25

  Heterocyclic compounds which are inhibitors of histamine activity, in particular, inhibitors of H-2 histamine receptors. A specific compound of this invention is 2-[2-(4-methyl-5-imidazolylmethylthio)ethylamino]-4-pyrimidone.

  这是一种用于抑制组胺活性的杂环化合物，特别是用于抑制H-2组胺受体的抑制剂。该发明的具体化合物是2-[2-(4-甲基-5-咪唑基甲硫基)乙基氨基]-4-嘧啶酮。