3-methyl-7-(2-thienyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione | 1204293-40-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: 3-methyl-7-(2-thienyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
• 英文别名: 3-Methyl-7-(2-thienyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione；3-methyl-7-thiophen-2-yl-1H-pyrido[2,3-d]pyrimidine-2,4-dione
• CAS: 1204293-40-2
• 化学式: C₁₂H₉N₃O₂S
• 分子量: 259.288
• InChiKey: XCHLRVLYXRGYAF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  90.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-乙酰基噻吩 、 6-amino-5-formyl-2-methoxy-3-methylpyrimidin-4(3H)-one 在 三氟化硼乙醚 作用下， 反应 0.01h， 以60%的产率得到3-methyl-7-(2-thienyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
  参考文献：
  名称：

  3-Methyl-7-(2-thienyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione: π-stacked bilayers built from N—H...O, C—H...O and C—H...π hydrogen bonds

  摘要：

  In the title compound, C12H9N3O2S, the thienyl substituent is disordered over two sets of sites with occupancies of 0.749 (3) and 0.251 (3). A combination of N-H center dot center dot center dot O, C-H center dot center dot center dot O and C-H center dot center dot center dot pi hydrogen bonds links the molecules into bilayers and these bilayers are themselves linked into a continuous structure by pi-pi stacking interactions.

  DOI：

  10.1107/s0108270109014097

文献信息

• 3-Methyl-7-(2-thienyl)pyrido[2,3-<i>d</i>]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione: π-stacked bilayers built from N—H...O, C—H...O and C—H...π hydrogen bonds
  作者：Jorge Trilleras、Jairo Quiroga、Justo Cobo、Christopher Glidewell

  DOI：10.1107/s0108270109014097

  日期：2009.6.15

  In the title compound, C12H9N3O2S, the thienyl substituent is disordered over two sets of sites with occupancies of 0.749 (3) and 0.251 (3). A combination of N-H center dot center dot center dot O, C-H center dot center dot center dot O and C-H center dot center dot center dot pi hydrogen bonds links the molecules into bilayers and these bilayers are themselves linked into a continuous structure by pi-pi stacking interactions.