1,3-diamino-1-methylacetone

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,3-diamino-1-methylacetone
• 英文别名: 1,3-diaminobutan-2-one
• 化学式: C₄H₁₀N₂O
• mdl: MFCD19206672
• 分子量: 102.136
• InChiKey: QGXRFSPKWGXYMG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.5
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  69.1
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1,3-diamino-1-methylacetone 、 O-乙基羟胺 以 甲醇 为溶剂， 反应 48.0h， 生成 1,3-Diamino-butan-2-one O-ethyl-oxime
  参考文献：
  名称：

  Synthesis, and In vitro and In vivo muscarinic pharmacological properties of a series of 1,6-Dihydro-5-(4 H )-pyrimidinone oximes

  摘要：

  A series of 1,6-dihydro-5-(4H)-pyrimidinone oxime derivatives I was synthesized (Scheme 1, Tables 1 and 2) and tested for muscarinic activity (Table 3) in receptor binding assays using [H-3]-oxotremorine-M (Oxo-M) and [H-3]-pirenzepine pirenzepine (Pz) as ligands. Potential muscarinic agonistic or antagonistic properties of the compounds were determined using binding studies that measured their potencies to inhibit the binding of Oxo-M and Pz. Preferential inhibition of Oxo-M binding was used as an indicator for potential muscarinic agonistic properties; this potential was confirmed in functional studies on isolated organs. The series produced a wide range of active compounds with differing degrees of selectivity in M-1, M-2, and M-3 functional models. Several compounds that have mixed agonist/antagonist profiles were able to reduce cholinergic-related cognitive impairments in models of mnemonic function. Substitutions (I, e.g. R-2 or R-3 = Me) at the 1,6-dihydro-5-(4H)pyrimidine ring disrupted binding and efficacy, whereas systematic variation of the oximes substituent R1 resulted in various degrees of potency and selectivity dependent on the nature of the substitution. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)00074-1
• 作为产物：
  描述：

  5-(1-isocyano-ethyl)-oxazole-4-carboxylic acid methyl ester 在 盐酸 作用下， 以 甲醇 为溶剂， 生成 1,3-diamino-1-methylacetone
  参考文献：
  名称：

  Henneke,K.-W. et al., Liebigs Annalen der Chemie, 1979, p. 1370 - 1387

  摘要：

  DOI：