5-methyl-2-(6-methylpyridin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one | 733806-64-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 5-methyl-2-(6-methylpyridin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
• CAS: 733806-64-9
• 化学式: C₁₃H₁₁N₃OS
• 分子量: 257.316
• InChiKey: MCOUFHXFQFVQLP-UHFFFAOYSA-N

物化性质

• 沸点：
  464.7±55.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  82.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-methyl-2-(6-methylpyridin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one 在 三氯氧磷 作用下， 以 甲苯 为溶剂， 生成 4-chloro-5-methyl-2-(6-methylpyridin-2-yl)thieno[2,3-d]pyrimidine
  参考文献：
  名称：

  Design of novel quinazoline derivatives and related analogues as potent and selective ALK5 inhibitors

  摘要：

  Starting from quinazoline 3a, we designed potent and selective ALK5 inhibitors over p38MAP kinase from a rational drug design approach based on co-crystal structures in the human ALK5 kinase domain. The quinazoline 3d exhibited also in vivo activity in an acute rat model of DMN-induced liver fibrosis when administered orally at 5 mg/kg (bid). (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.087
• 作为产物：
  描述：

  N-(3-carbamoyl-4-methylthiophen-2-yl)-6-methylpicolinamide 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 1.0h， 生成 5-methyl-2-(6-methylpyridin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
  参考文献：
  名称：

  Design of novel quinazoline derivatives and related analogues as potent and selective ALK5 inhibitors

  摘要：

  Starting from quinazoline 3a, we designed potent and selective ALK5 inhibitors over p38MAP kinase from a rational drug design approach based on co-crystal structures in the human ALK5 kinase domain. The quinazoline 3d exhibited also in vivo activity in an acute rat model of DMN-induced liver fibrosis when administered orally at 5 mg/kg (bid). (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.087

文献信息

• NOVEL MICROBICIDES
  申请人：Pouliot Martin

  公开号：US20120316184A1

  公开（公告）日：2012-12-13

  Compounds of formula (I) wherein G 1 represents together with the two ring atoms of the pyrimidine ring to which it is attached, a 5- to 6-membered aromatic heterocyclic ring system which contains one or two heteroatoms selected from the group consisting of nitrogen, oxygen and sulfur, and the other substituents are as defined in claim 1 , are suitable for use as micro-biocides.

  化合物的式（I），其中G1表示与连接它的嘧啶环的两个环原子一起形成一个含有一个或两个从氮、氧和硫组成的杂原子的5-至6-成员芳香杂环系统，而其他取代基如权利要求1所定义的适用于作为微生物杀剂。
• Design of novel quinazoline derivatives and related analogues as potent and selective ALK5 inhibitors
  作者：F. Gellibert、M.-H. Fouchet、V.-L. Nguyen、R. Wang、G. Krysa、A.-C. de Gouville、S. Huet、N. Dodic

  DOI：10.1016/j.bmcl.2009.02.087

  日期：2009.4

  Starting from quinazoline 3a, we designed potent and selective ALK5 inhibitors over p38MAP kinase from a rational drug design approach based on co-crystal structures in the human ALK5 kinase domain. The quinazoline 3d exhibited also in vivo activity in an acute rat model of DMN-induced liver fibrosis when administered orally at 5 mg/kg (bid). (c) 2009 Elsevier Ltd. All rights reserved.