6,7-dimethyl-5-(1-n-octylnicotinoylium)-5,6,7,8-tetrahydropterin iodide | 172758-04-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 蝶啶及其衍生物
• 英文名称: 6,7-dimethyl-5-(1-n-octylnicotinoylium)-5,6,7,8-tetrahydropterin iodide
• 英文别名: 3-[(2-amino-6,7-dimethyl-4-oxo-4,6,7,8-tetrahydro-5(3H)-pteridinyl)carbonyl]-1-octylpyridinium；2-amino-6,7-dimethyl-5-(1-octylpyridin-1-ium-3-carbonyl)-3,6,7,8-tetrahydropteridin-4-one;iodide
• CAS: 172758-04-2
• 化学式: C₂₂H₃₃N₆O₂*I
• 分子量: 540.448
• InChiKey: QTGYNQBDXIEPHR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.15
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  104
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-碘辛烷 、 6,7-dimethyl-5-nicotinoyl-5,6,7,8-tetrahydropterin 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以79%的产率得到6,7-dimethyl-5-(1-n-octylnicotinoylium)-5,6,7,8-tetrahydropterin iodide
  参考文献：
  名称：

  Pteridines CXX. Synthesis and Properties of Tetrahydropterins Coupled to 1,4-Dihydropyridines

  摘要：

  N(2)-Isobutyroyl-5,6,7,8-tetrahydropterins (6-10) have been coupled with nicotinic acid to form the N(5)-nicotinoyl derivatives 11-15. Quaternization at the pyridine moiety led to 19-31 which can be reduced to the corresponding N-substituted 1,4-dihydropyridine dertivatives 35-39. Partial deacylation of the isobutyroyl group afforded the various types of terahydropterins 16-18, 32-34 and 40-42. The newly synthesized 5,6,7,8-tetrahydropterin derivatives have been characterized by pK(a)-determinations, UV- and NMR-spectra as well as elemental analyses.

  DOI：

  10.3987/com-08-s(f)70

文献信息

• Pteridines CXX. Synthesis and Properties of Tetrahydropterins Coupled to 1,4-Dihydropyridines
  作者：Wolfgang Pfleiderer、Joachim Rehse

  DOI：10.3987/com-08-s(f)70

  日期：——

  N(2)-Isobutyroyl-5,6,7,8-tetrahydropterins (6-10) have been coupled with nicotinic acid to form the N(5)-nicotinoyl derivatives 11-15. Quaternization at the pyridine moiety led to 19-31 which can be reduced to the corresponding N-substituted 1,4-dihydropyridine dertivatives 35-39. Partial deacylation of the isobutyroyl group afforded the various types of terahydropterins 16-18, 32-34 and 40-42. The newly synthesized 5,6,7,8-tetrahydropterin derivatives have been characterized by pK(a)-determinations, UV- and NMR-spectra as well as elemental analyses.