5-(4-Methoxy-benzylidene)-1,3-dimethyl-2-thioxo-dihydro-pyrimidine-4,6-dione | 112328-80-0

• 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-(4-Methoxy-benzylidene)-1,3-dimethyl-2-thioxo-dihydro-pyrimidine-4,6-dione
• 英文别名: 5-[(4-Methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• CAS: 112328-80-0
• 化学式: C₁₄H₁₄N₂O₃S
• 分子量: 290.343
• InChiKey: PUYBEJPBSBREKR-UHFFFAOYSA-N

物化性质

• 沸点：
  426.9±55.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  81.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-(4-Methoxy-benzylidene)-1,3-dimethyl-2-thioxo-dihydro-pyrimidine-4,6-dione 在 sodium tetrahydroborate 作用下， 以 水 、 异丙醇 为溶剂， 生成 1,3-dimethyl-2-thio-5-(4-methoxybenzyl)barbituric acid
  参考文献：
  名称：

  摘要：

  The three-dimensional structure of 1,3-dirnethyl-5-(4-allyloxybenzyl)-5-cytisylmethylbarbituric acid was found by x-ray structure analysis. A conformation with proximal cytisine and 2,4,6-trioxopyrimidine moieties was observed. Analogous structures for other synthesized 1,3-dimethyl-5-arylmethyl-5-cytisylmethylbarbituric acids and their 2-thio analogs were proved and the intramolecular effects caused by mutual magnetic shielding of spatially proximal groups were studied using PMR.

  DOI：

  10.1023/a:1022163710687
• 作为产物：
  描述：

  以 乙腈 为溶剂， 生成 4-二甲氨基吡啶 、 5-(4-Methoxy-benzylidene)-1,3-dimethyl-2-thioxo-dihydro-pyrimidine-4,6-dione
  参考文献：
  名称：

  Nucleophilicities and carbon basicities of DBU and DBN

  摘要：

  测量了 DBU 和 DBN 对 Csp2 中心的亲核性和路易斯碱性：亲核性按 DMAP < DBU < DBN < DABCO 系列递增，而路易斯碱性则为 DABCO < DMAP < DBU < DBN。

  DOI：

  10.1039/b801811a

文献信息

• AKIYAMA, SHUZO;NAKASHIMA, KENICHIRO;NAKATSUJI, SHINICHI;SUZUKI, MARI;UMEK+, DYES AND PIGM., 8,(1987) N 6, 459-463
  作者：AKIYAMA, SHUZO、NAKASHIMA, KENICHIRO、NAKATSUJI, SHINICHI、SUZUKI, MARI、UMEK+

  DOI：——

  日期：——
• ——
  作者：K. A. Krasnov、V. G. Kartsev、A. S. Gorovoi、V. N. Khrustalev

  DOI：10.1023/a:1022163710687

  日期：——

  The three-dimensional structure of 1,3-dirnethyl-5-(4-allyloxybenzyl)-5-cytisylmethylbarbituric acid was found by x-ray structure analysis. A conformation with proximal cytisine and 2,4,6-trioxopyrimidine moieties was observed. Analogous structures for other synthesized 1,3-dimethyl-5-arylmethyl-5-cytisylmethylbarbituric acids and their 2-thio analogs were proved and the intramolecular effects caused by mutual magnetic shielding of spatially proximal groups were studied using PMR.
• Nucleophilicities and carbon basicities of DBU and DBN
  作者：M. Baidya、Herbert Mayr

  DOI：10.1039/b801811a

  日期：——

  The nucleophilicity and Lewis basicity of DBU and DBN toward Csp2 centers have been measured: nucleophilicities increase in the series DMAP < DBU < DBN < DABCO while Lewis basicities are DABCO < DMAP < DBU < DBN.

  测量了 DBU 和 DBN 对 Csp2 中心的亲核性和路易斯碱性：亲核性按 DMAP < DBU < DBN < DABCO 系列递增，而路易斯碱性则为 DABCO < DMAP < DBU < DBN。