5-Ethyl-1,3,9-trimethyl-2,4-dioxo-2,3,4,5,8,9-hexahydro-1H-pyrimido[4,5-b][1,4]diazepine-7-carboxylic acid methyl ester | 78605-57-9

• 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: 5-Ethyl-1,3,9-trimethyl-2,4-dioxo-2,3,4,5,8,9-hexahydro-1H-pyrimido[4,5-b][1,4]diazepine-7-carboxylic acid methyl ester
• 英文别名: methyl 5-ethyl-1,3,9-trimethyl-2,4-dioxo-8H-pyrimido[4,5-b][1,4]diazepine-7-carboxylate
• CAS: 78605-57-9
• 化学式: C₁₄H₂₀N₄O₄
• 分子量: 308.337
• InChiKey: FZFKHFYCPCVNJC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  73.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  7-Ethyl-1,3,9-trimethyl-3,7,8,9-tetrahydro-purine-2,6-dione 、 丙炔酸甲酯 以20%的产率得到
  参考文献：
  名称：

  HORI MIKIO; KATAOKA TADASHI; SHIMIZU HIROSHI; IMAI EIJI; MATSUMOTO YUKIHA+, TETRAHEDRON LETT., 1981, 22, NO 13, 1259-1262

  摘要：

  DOI：

文献信息

• Reactions of 8,9-dihydroxanthines with acetylenic compounds. Formation of heteropropellanes.
  作者：MIKIO HORI、TADASHI KATAOKA、HIROSHI SHIMIZU、EIJI IMAI、YUKIHARU MATSUMOTO

  DOI：10.1248/cpb.33.3681

  日期：——

  Reactions of 7-substituted 1, 3, 9-trimethyl-8, 9-dihydroxanthines (3) with dimethyl acetylenedicarboxylate afforded heteropropellanes (5) in good yields. The reactions with methyl propiolate afforded pyrimidodiazepines (7) as well as propellanes (6) when the xanthines have small substituents at the 7 position. The mechanisms of formation of the products are also discussed.

  7-取代的1,3,9-三甲基-8,9-二氢黄嘌呤（3）与二甲基乙炔二羧酸酯反应，以良好的产率得到了杂螺环烷（5）。这些反应中使用丙炔酸甲酯时，当黄嘌呤在7位上有较小取代基时，既得到了嘧啶二氮杂萘（7），也生成了螺环烷（6）。同时，对产物形成的机理也进行了讨论。
• Novel ring transformation reactions of xanthine derivatives
  作者：Mikio Hori、Tadashi Kataoka、Hiroshi Shimizu、Eiji Imai、Yukiharu Matsumoto、Iwao Miura

  DOI：10.1016/s0040-4039(01)90290-4

  日期：1981.1

  The novel ring transformation reactions were found in the reactions of 1,3,7,9-tetra-alkyl-8,9-dihydroxanthines and acetylenic compounds. The reaction of the dihydroxanthine with DMAD gave a propellane type compound and with methyl propiolate afforded the similar type compound and a pyrimido[4,5-b]diazepine derivative. The mechanism of these reactions was also discussed.

  在1,3,7,9-四烷基-8,9-二氢黄嘌呤与炔属化合物的反应中发现了新的环转化反应。二氢黄嘌呤与DMAD的反应得到了丙炔型化合物，并且与丙炔酸甲酯得到了类似的化合物和嘧啶基[4，5-b]二氮杂卓衍生物。还讨论了这些反应的机理。
• HORI, MIKIO;KATAOKA, TADASHI;SHIMIZU, HIROSHI;IMAI, EIJI;MATSUMOTO, YUKIH+, CHEM. AND PHARM. BULL., 1985, 33, N 9, 3681-3688
  作者：HORI, MIKIO、KATAOKA, TADASHI、SHIMIZU, HIROSHI、IMAI, EIJI、MATSUMOTO, YUKIH+

  DOI：——

  日期：——