N2-isobutyroyl-6-methyl-5-(1-benzyl-1,4-dihydronicotinoyl)-5,6,7,8-tetrahydropterin | 1147330-16-2

• 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: N2-isobutyroyl-6-methyl-5-(1-benzyl-1,4-dihydronicotinoyl)-5,6,7,8-tetrahydropterin
• 英文别名: N-[5-(1-benzyl-4H-pyridine-3-carbonyl)-6-methyl-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-2-methylpropanamide
• CAS: 1147330-16-2
• 化学式: C₂₄H₂₈N₆O₃
• 分子量: 448.525
• InChiKey: GITLRLGJGACXCP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  33
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  106
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N2-isobutyroyl-6-methyl-5-(1-benzyl-1,4-dihydronicotinoyl)-5,6,7,8-tetrahydropterin 在 potassium carbonate 作用下， 以 甲醇 为溶剂， 以60%的产率得到6-methyl-5-(1-benzyl-1,4-dihydronicotinoyl)-5,6,7,8-tetrahydropterin
  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
• 作为产物：
  描述：

  N2-isobutyroyl-6-methyl-5-(1-benzylnicotinoylium)-5,6,7,5-tetrahydropterin bromide 在 sodium dithionite 、 碳酸氢钠 作用下， 以 乙酸乙酯 为溶剂， 以87%的产率得到N2-isobutyroyl-6-methyl-5-(1-benzyl-1,4-dihydronicotinoyl)-5,6,7,8-tetrahydropterin
  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.