8-<4-<<<<(2-aminoethyl)amino>carbonyl>methyl>oxy>phenyl>-1,3-diethylxanthine | 104598-39-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 8-<4-<<<<(2-aminoethyl)amino>carbonyl>methyl>oxy>phenyl>-1,3-diethylxanthine
• 英文别名: 8-[4-[[[[(2-aminoethyl)amino]carbonyl]methyl]oxy]-phenyl]-1,3-diethylxanthine；8-{4-[({[(2-aminoethyl)amino]carbonyl}methyl)oxy]phenyl}-1,3-diethylxanthine；N-(2-Amino-ethyl)-2-[4-(1,3-diethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide；N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide
• CAS: 104598-39-2
• 化学式: C₁₉H₂₄N₆O₄
• 分子量: 400.437
• InChiKey: SORGAPKWQIKMNZ-UHFFFAOYSA-N

物化性质

• 密度：
  1.306±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  29
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  134
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  8-<4-<<<<(2-aminoethyl)amino>carbonyl>methyl>oxy>phenyl>-1,3-diethylxanthine 在 氢溴酸 、 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 溶剂黄146 、 N,N-二甲基甲酰胺 为溶剂， 生成 8-<4-<(carboxymethyl)oxy>phenyl>-1,3-diethylxanthine 2-(D-lysylamino)ethylamide dihydrobromide
  参考文献：
  名称：

  Xanthine functionalized congeners as potent ligands at A2-adenosine receptors

  摘要：

  Amide derivatives of a carboxylic acid congener of 1,3-dialkylxanthine, having a 4-[(carboxymethyl)oxy]phenyl substituent at the 8-position, have been synthesized in order to identify potent antagonists at A2-adenosine receptors stimulatory to adenylate cyclase in platelets. Distal structural features of amide-linked chains and the size of the 1,3-dialkyl groups have been varied. 1,3-Diethyl groups, more than 1,3-dimethyl or 1,3-dipropyl groups, favor A2 potency, even in the presence of extended chains attached at the 8-(p-substituted-phenyl) position. Polar groups, such as amines, on the chain simultaneously enhance water solubility and A2 potency. Among the most potent A2 ligands are an amine congener, 8-[4-[[[[(2-aminoethyl)amino]carbonyl]methyl]oxy]phenyl]- 1,3-diethylxanthine, and its D-lysyl conjugate, which have KB values of 21 and 23 nM, respectively, for the antagonism of N-ethyl-adenosine-5'-uronamide-stimulated adenylate cyclase activity in human platelet membranes. Strategies for the selection and tritiation of new radioligands for use in competitive binding assays at A2-adenosine receptors have been considered.

  DOI：

  10.1021/jm00384a037
• 作为产物：
  描述：

  2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetic acid 在 盐酸 作用下， 生成 8-<4-<<<<(2-aminoethyl)amino>carbonyl>methyl>oxy>phenyl>-1,3-diethylxanthine
  参考文献：
  名称：

  Xanthine functionalized congeners as potent ligands at A2-adenosine receptors

  摘要：

  Amide derivatives of a carboxylic acid congener of 1,3-dialkylxanthine, having a 4-[(carboxymethyl)oxy]phenyl substituent at the 8-position, have been synthesized in order to identify potent antagonists at A2-adenosine receptors stimulatory to adenylate cyclase in platelets. Distal structural features of amide-linked chains and the size of the 1,3-dialkyl groups have been varied. 1,3-Diethyl groups, more than 1,3-dimethyl or 1,3-dipropyl groups, favor A2 potency, even in the presence of extended chains attached at the 8-(p-substituted-phenyl) position. Polar groups, such as amines, on the chain simultaneously enhance water solubility and A2 potency. Among the most potent A2 ligands are an amine congener, 8-[4-[[[[(2-aminoethyl)amino]carbonyl]methyl]oxy]phenyl]- 1,3-diethylxanthine, and its D-lysyl conjugate, which have KB values of 21 and 23 nM, respectively, for the antagonism of N-ethyl-adenosine-5'-uronamide-stimulated adenylate cyclase activity in human platelet membranes. Strategies for the selection and tritiation of new radioligands for use in competitive binding assays at A2-adenosine receptors have been considered.

  DOI：

  10.1021/jm00384a037

文献信息

• PYRIMIDINE COMPOUNDS AND MEDICINAL COMPOSITION THEREOF
  申请人：Harada Hitoshi

  公开号：US20090030023A1

  公开（公告）日：2009-01-29

  A compound represented by the following formula (I), a salt, or a solvate thereof: wherein, R 1 and R 2 are the same as or different from each other and each represents a hydrogen atom, an alkyl group, an alkenyl group, an alkynyl group, a cycloalkyl group, a cycloalkenyl group, a non-aromatic heterocyclic group, an aromatic hydrocarbon cyclic group, an aromatic heterocyclic group, an acyl group or an alkylsulfonyl group all of which may be substituted and wherein one, or both, of R 1 or R 2 is an aromatic, or non-aromatic, heterocyclic group which may be substituted; R 3 represents a hydrogen atom, a halogen atom, a cyano group, an alkyl group, an alkenyl group, an alkynyl group, an aromatic hydrocarbon cyclic group, an aromatic heterocyclic group, a nitrogen atom, an oxygen atom or a sulfur atom all of which may be substituted if possible; and R 4 is a pyridyl group which may be substituted.

  以下是化合物（I）的化学式，盐或其溶剂化物： 其中，R1和R2相同或不同，每个代表氢原子，烷基，烯基，炔基，环烷基，环烯基，非芳香杂环基，芳香烃环基，芳香杂环基，酰基或烷基磺酰基，所有这些基团都可以被取代，其中R1或R2中的一个或两个是可能被取代的芳香或非芳香杂环基；R3代表氢原子，卤素原子，氰基，烷基，烯基，炔基，芳香烃环基，芳香杂环基，氮原子，氧原子或硫原子，所有这些基团都可以被取代；R4是可能被取代的吡啶基团。
• Pharmaceutical composition promoting defecation
  申请人：Yasuda Masahiro

  公开号：US20070054876A1

  公开（公告）日：2007-03-08

  The present invention provides a medicament having a gentle but strong defecation-promoting action without causing diarrhea. That is, it provides a defecation-promoting agent comprising a compound having an adenosine A 2 receptor antagonism, preferably an adenosine A 2b receptor antagonism, or a salt thereof.

  本发明提供了一种药物，具有温和但强效的促排便作用，而不会引起腹泻。也就是说，它提供了一种促排便剂，包括具有腺苷A2受体拮抗作用的化合物，优选为腺苷A2b受体拮抗作用的化合物或其盐。
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  公开号：US7160892B2

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