2-methylsulfanyl-7-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one | 58095-93-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-methylsulfanyl-7-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
• 英文别名: 2-Methylthio-7-phenylpyrazolo<1,5-a>-1,3,5-triazin-4-on；2-(methylsulfanyl)-7-phenylpyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
• CAS: 58095-93-5
• 化学式: C₁₂H₁₀N₄OS
• 分子量: 258.304
• InChiKey: DBVBFDLSCGUQPH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  84.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-methylsulfanyl-7-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one 在 N,N-二乙基苯胺 、 三氯氧磷 作用下， 反应 3.0h， 以86%的产率得到4-chloro-2-methylthio-7-phenylpyrazolo[1,5-a]-1,3,5-triazine
  参考文献：
  名称：

  [EN] PYRAZOLOPYRIMIDINE AND PYRAZOLOTRIAZINE DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM
  [FR] PYRAZOLOPYRIMIDINE, DERIVES DE PYRAZOLOTRIAZINE ET COMPOSITIONS PHARMACEUTIQUES CONTENANT LESDITS DERIVES

  摘要：

  本发明提供了式(I)的化合物，含有该化合物的药物组合物，制备该化合物的方法以及它们作为药物剂的用途。用于预防或治疗与疱疹病毒感染相关的疾病或病症。

  公开号：

  WO2003076441A1
• 作为产物：
  描述：

  3-氨基-5-苯基吡唑 在 sodium hydroxide 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.83h， 生成 2-methylsulfanyl-7-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
  参考文献：
  名称：

  胸苷磷酸化酶抑制活性的合成，体外评估以及1,3,5-triazin-2,4-dione及其融合类似物的计算机模拟研究

  摘要：

  基于与参考化合物的结构相似性，设计，合成了一系列1,3,5-triazin-2,4-dione及其融合类似物，并对其体外胸苷磷酸化酶抑制潜力进行了评估。发现单环类似物是无活性的。在合成的不同稠合衍生物中，在C7 / C4处具有酮基（C = O）和在C5 / C2位置具有硫酮基（C = S）的化合物显示出与阳性对照7-脱氮黄嘌呤（7-DX）相当的TP抑制活性。（IC 50值= 42.63μM）。进行了目标化合物与胸苷磷酸化酶的分子对接，以说明关于合理的配体-酶结合相互作用的重要结构信息。

  DOI：

  10.1007/s00044-013-0589-1

文献信息

• Anti-inflammatory and anti-arthritic pyrazolo-[1,5-a]-1,3,5-triazine
  申请人：Biomeasure, Inc.

  公开号：US04734414A1

  公开（公告）日：1988-03-29

  The invention features compounds having anti-arthritic activity and having the formula ##STR1## wherein X is an alkyl group having between 1 and 8, inclusive, carbon atoms and Y is a hydroxyalkylamino group having between 2 and 8, inclusive, carbon atoms; a dialkylamino group having between 2 and 12, inclusive, carbon atoms; a carboxyalkylamino group having between 2 and 9, inclusive, carbon atoms; a heterocycloalkyl group having between 2 and 5, inclusive, carbon atoms and having nitrogen as a hetero atom; an alkylthioalkylamino group having between 3 and 10, inclusive, carbon atoms; or a heteroarylalkylthioalkylamino group having between 5 and 14, inclusive, carbon atoms and having ntrogen as a hetero atom. The invention further features compounds having similar activity and having the formula ##STR2## wherein A is H, an alkyl group having between 1 and 8, inclusive, carbon atoms, an aralkyl group having between 6 and 14 inclusive, carbon atoms, an aryl group having between 5 and 14, inclusive, carbon atoms, or a heteroaryl grour having between 3 and 12, inclusive, carbon atoms and having nitrogen as a hetero atom; and B is H, benzyl, a carboalkoxy group having between 2 and 8, inclusive, carbon atoms, or an allyl group having between 3 and 8, inclusive, carbon atoms. The invention additionally features compounds having similar activity and having the formula ##STR3## wherein r is an integer between 2 and 4, inclusive.

  本发明涉及具有抗关节炎活性的化合物，其具有以下公式：##STR1## 其中，X是具有1到8个碳原子的烷基基团，包括1和8个碳原子，Y是具有2到8个碳原子的羟基烷基氨基基团，包括2和8个碳原子；具有2到12个碳原子的二烷基氨基基团；具有2到9个碳原子的羧基烷基氨基基团；具有2到5个碳原子的杂环烷基基团，其中氮是杂原子；具有3到10个碳原子的烷基硫基烷基氨基基团；或具有5到14个碳原子的杂环芳基硫基烷基氨基基团，其中氮是杂原子。本发明还涉及具有类似活性的化合物，其具有以下公式：##STR2## 其中，A是H，具有1到8个碳原子的烷基基团，具有6到14个碳原子的芳基烷基基团，具有5到14个碳原子的芳基基团，或具有3到12个碳原子的杂环芳基基团，其中氮是杂原子；B是H，苄基，具有2到8个碳原子的羧基烷氧基基团，或具有3到8个碳原子的烯丙基基团。本发明还涉及具有类似活性的化合物，其具有以下公式：##STR3## 其中，r是介于2到4之间的整数。
• Pyrazolopyrimidine and pyrazolotriazine derivatives and pharmaceutical compositions containing them
  申请人：Gudmundsson Kristjan

  公开号：US20050124616A1

  公开（公告）日：2005-06-09

  The present invention provides compounds of formula (I): pharmaceutical compositions containing the same, processes for preparing the same and their use as pharmaceutical agents.

  本发明提供了式(I)的化合物：含有该化合物的药物组合物，制备该化合物的方法以及它们作为药物制剂的使用。
• Anti-arthritic pyrazolo-triazine derivatives
  申请人：Biomeasure, Incorporated

  公开号：US04767858A1

  公开（公告）日：1988-08-30

  The invention features compounds having anti-arthritic activity and having the formula ##STR1## wherein X is an alkyl group having between 1 and 8, inclusive, carbon atoms and Y is a hydroxyalkylamino group having between 2 and 8, inclusive, carbon atoms; a dialkylamino group having between 2 and 12, inclusive, carbon atoms; a carboxyalkylamino group having between 2 and 9, inclusive, carbon atoms; a heterocycloalkyl group having between 2 and 5, inclusive, carbon atoms and having nitrogen as a hetero atom; an alkylthioalkylamino group having between 3 and 10, inclusive, carbon atoms; or a heteroarylalkylthioalkylamino group having between 5 and 14, inclusive, carbon atoms and having nitrogen as a hetero atom. The invention further features compounds having similar activity and having the formula ##STR2## wherein A is H, an alkyl group having between 1 and 8, inclusive, carbon atoms, an aralkyl group having between 6 and 14, inclusive, carbon atoms, an aryl group having between 5 and 14, inclusive, carbon atoms, or a heteroaryl group having between 3 and 12, inclusive, carbon atoms and having nitrogen as a hetero atom; and B is H, benzyl, a carboalkoxy group having between 2 and 8, inclusive, carbon atoms, an alkyl group having between 1 and 8, inclusive, carbon atoms, or an alkyl group having between 3 and 8, inclusive, carbon atoms. The invention additionally features compounds having similar activity and having the formula ##STR3## wherein r is an integer between 2 and 4, inclusive.

  这项发明涉及具有抗关节炎活性的化合物，其化学式为## STR1##其中X是具有1到8个碳原子的烷基基团，包括1和8；Y是具有2到8个碳原子的羟基烷基氨基基团，包括2和8；具有2到12个碳原子的双烷基氨基基团；具有2到9个碳原子的羧基烷基氨基基团；具有2到5个碳原子并具有氮原子作为杂原子的杂环烷基基团；具有3到10个碳原子的烷基硫基烷基氨基基团；或者具有5到14个碳原子并具有氮原子作为杂原子的杂环烷基硫基烷基氨基基团。此外，该发明还涉及具有类似活性的化合物，其化学式为## STR2##其中A为H，具有1到8个碳原子的烷基基团，具有6到14个碳原子的芳基烷基基团，具有5到14个碳原子的芳基基团，或者具有3到12个碳原子并具有氮原子作为杂原子的杂芳基基团；B为H，苄基，具有2到8个碳原子的羧烷氧基基团，具有1到8个碳原子的烷基基团，或者具有3到8个碳原子的烷基基团。此外，该发明还涉及具有类似活性的化合物，其化学式为## STR3##其中r是介于2到4之间的整数。
• Pyrazolopyrimidine and Pyrazolotriazine Derivatives and Pharmaceutical Compositions Containing Them
  申请人：Gudmundsson Kristjan

  公开号：US20070232623A1

  公开（公告）日：2007-10-04

  The present invention provides compounds of formula (I): pharmaceutical compositions containing the same, processes for preparing the same and their use as pharmaceutical agents.

  本发明提供了式(I)化合物：包含它们的药物组合物、制备它们的方法以及它们作为药物代理的用途。
• Pyrazolopyrimidine derivatives and pharmaceutical compositions containing them
  申请人：SmithKline Beecham Corporation

  公开号：US07247626B2

  公开（公告）日：2007-07-24

  The present invention provides compounds of formula (I): pharmaceutical compositions containing the same, processes for preparing the same and their use as pharmaceutical agents.

  本发明提供了式(I)的化合物：含有该化合物的药物组合物，制备该化合物的方法以及它们作为药物的用途。