5-amino-2,3,6,7-tetrahydro-[1,4]diazepine-1-carboxylic acid ethyl ester monohydrochloride | 1174764-11-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮卓类
• 英文名称: 5-amino-2,3,6,7-tetrahydro-[1,4]diazepine-1-carboxylic acid ethyl ester monohydrochloride
• 英文别名: 5-amino-2,3,6,7-tetrahydro-[1,4]diazepine-1-carboxylic acid ethyl ester hydrochloride；ethyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride
• CAS: 1174764-11-4
• 化学式: C₈H₁₅N₃O₂*ClH
• 分子量: 221.687
• InChiKey: SQEMZOMIUBDDPO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.63
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  67.9
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-氧代-3-(嘧啶-4-基)-丙酸乙酯 、 5-amino-2,3,6,7-tetrahydro-[1,4]diazepine-1-carboxylic acid ethyl ester monohydrochloride 在 potassium carbonate 作用下， 以 乙硫醇 、 乙醇 为溶剂， 反应 2.67h， 以46%的产率得到4-oxo-2-pyrimidin-4-yl-5,6,8,9-tetrahydro-4H-1,4a,7-triaza-benzocycloheptene-7-carboxylic acid ethyl ester
  参考文献：
  名称：

  Substituted heteroarylamide diazepinopyrimidone derivatives

  摘要：

  公式（I）表示的嘧啶酮衍生物或其盐，或其溶剂合物或水合物： 其中： Y代表两个氢原子，一个硫原子，一个氧原子或一个C1-2烷基和一个氢原子； Z代表键，一个氧原子，一个氮原子，该氮原子被一个氢原子或一个C1-3烷基，一个硫原子，一个亚甲基基团代替，该亚甲基基团可选择从C1-6烷基，一个羟基，一个C1-6烷氧基，一个C1-2全氟烷基或一个氨基中的一个或两个基团进行取代； R1代表一个2，3或4-吡啶环或一个2，4或5-嘧啶环，该环可选择被一个C1-6烷基，一个C1-6烷氧基或一个卤原子取代；R2代表一个氢原子，一个C1-6烷基或一个卤原子； R3代表一个4-15成员杂环基团，该基团可选择被取代； R4代表一个氢原子，一个C1-6烷基，可选择被1到4个取代基团R5取代，R5代表一个氢原子或一个C1-6烷基；以及 n代表0到3及其治疗用途。

  公开号：

  EP2090579A1

文献信息

• Substituted arylamide diazepinopyrimidone derivatives for the treatment of neurodegenerative diseases caused by abnormal activity of GSK3-beta
  申请人：Sanofi-Aventis

  公开号：EP2090578A1

  公开（公告）日：2009-08-19

  A pyrimidone derivative represented by formula (I) or a salt thereof, or a solvate thereof or a hydrate thereof: wherein: Y represents two hydrogen atoms, a sulphur atom, an oxygen atom or a C1-2 alkyl group and a hydrogen atom; Z represents a bond, an oxygen atom, a nitrogen atom substituted by a hydrogen atom or a C1-3 alkyl group, a sulphur atom, a methylene group optionally substituted by one or two groups chosen from a C1-6 alkyl group, a hydroxyl group, a C1-6 alkoxy group, a C1-2 perhalogenated alkyl group or an amino group; R1 represents a 2, 3 or 4-pyridine ring or a 2, 4 or 5-pyrimidine ring, the ring being optionally substituted by a C1-6 alkyl group, a C1-6 alkoxy group or a halogen atom; R2 represents a hydrogen atom, a C1-6 alkyl group or a halogen atom; R3 represents a benzene ring or a naphthalene ring; the rings being optionally substituted R4 represents a hydrogen atom, a C1-4 alkyl group, a C3-7 cycloalkyl group, a C3-7 cycloalkyl-C1-6 alkyl group, a COO (C1-6-alkyl) group, these group being optionally substituted; R5 represents a hydrogen atom or a C1-6 alkyl group and n represents 0 to 3 and their therapeutic use in the treatment of neurodegenerative diseases caused by abnormal activity of GSK3β.

  公式（I）表示的嘧啶酮衍生物或其盐，或其溶剂或水合物：其中：Y代表两个氢原子，硫原子，氧原子或C1-2烷基和一个氢原子；Z代表键，氧原子，氮原子，被氢原子或C1-3烷基，硫原子，亚甲基基团替代的一个或两个基团，选自C1-6烷基，羟基，C1-6烷氧基，C1-2全氟烷基或氨基；R1代表2,3或4-吡啶环或2,4或5-嘧啶环，环可选择地被C1-6烷基，C1-6烷氧基或卤原子替代；R2代表氢原子，C1-6烷基或卤原子；R3代表苯环或萘环；环可选择地被替代R4代表氢原子，C1-4烷基，C3-7环烷基，C3-7环烷基-C1-6烷基，COO（C1-6-烷基）基团，这些基团可选择地被替代；R5代表氢原子或C1-6烷基和n代表0到3及其在治疗由GSK3β异常活性引起的神经退行性疾病中的治疗用途。
• Substituted alkyl pyrimidin-4-one derivatives
  申请人：Sanofi-Aventis

  公开号：EP2138494A1

  公开（公告）日：2009-12-30

  A pyrimidone derivative represented by formula (I) or a salt thereof, or a solvate thereof or a hydrate thereof: wherein : X represents a methylene, NH, a nitrogen atom substituted by a C(O)-O-(C1-6-alkyl) group; R1 represents a 2, 3 or 4-pyridine ring or a 2, 4 or 5-pyrimidine ring, the ring being optionally substituted by a C1-6 alkyl group, a C1-6 alkoxy group or a halogen atom; R2 represents a hydrogen atom, a C1-6 alkyl group or a halogen atom; R3 represents a C1-6 alkyl group optionally substituted, R4 represents a hydrogen atom, a halogen atom, a hydroxyl group, a C1-6 alkyl group; m represents 1 to 2 when X is a methylene or m represents2 when X is NH, a nitrogen atom substituted by a C(O)-O-(C1-6-alkyl) group ; in the form of a free base or of an addition salt with an acid. Use in therapeutic

  本发明涉及一种由式（I）表示的吡啶酮衍生物或其盐、溶剂或水合物：其中：X代表亚甲基、NH、氮原子，其上取代有C（O）-O-（C1-6-烷基）基团；R1代表2、3或4-吡啶环或2、4或5-嘧啶环，该环可选地取代有C1-6烷基、C1-6烷氧基或卤素原子；R2代表氢原子、C1-6烷基或卤素原子；R3代表可选的C1-6烷基取代基；R4代表氢原子、卤素原子、羟基、C1-6烷基；m当X为亚甲基时为1-2，当X为NH、氮原子上取代有C（O）-O-（C1-6-烷基）基团时为2；以自由碱或与酸的加成盐的形式使用于治疗。
• SUBSTITUTED ALKYL PYRIMIDIN-4-ONE DERIVATIVES
  申请人：FAYOL Aude

  公开号：US20110144092A1

  公开（公告）日：2011-06-16

  A pyrimidone derivative represented by formula (I) or a salt thereof, or a solvate thereof or a hydrate thereof: wherein X, R1, R2, R3, R4, and m are defined in the disclosure. Also disclosed are methods of preparing the compounds of formula (I), intermediates thereof and their use in therapeutics.

  一种由式（I）表示的吡啶酮衍生物或其盐、溶剂或水合物：其中X，R1，R2，R3，R4和m在本文中有定义。还公开了制备式（I）化合物的方法，其中间体及其在治疗中的用途。
• Substituted arylamide diazepinopyrimidone derivatives
  申请人：Fayol Aude

  公开号：US08507476B2

  公开（公告）日：2013-08-13

  The disclosure relates to a series pyrimidone derivatives represented by formula (I) or a salt thereof, or a solvate thereof or a hydrate thereof: wherein: Y, Z, R1, R2, R3, R4, R5 and n are as defined in the disclosure. Also disclosed are methods of preparing the compounds of formula (I), intermediates therefor and their utility in treating a variety of disease conditions.

  本公开涉及一系列由式（I）或其盐，溶剂或水合物表示的嘧啶酮衍生物：其中：Y，Z，R1，R2，R3，R4，R5和n如本公开所定义。还披露了制备式（I）化合物的方法，其中间体以及它们在治疗各种疾病状况方面的用途。
• SUBSTITUTED HETEROARYLAMIDE DIAZEPINOPYRIMIDONE DERIVATIVES
  申请人：FAYOL Aude

  公开号：US20110015187A1

  公开（公告）日：2011-01-20

  The disclosure relates to a series pyrimidone derivatives represented by formula (I) or a salt thereof, or a solvate thereof or a hydrate thereof: wherein: Y, Z, R1, R2, R3, R4, R5 and n are as defined in the disclosure. Also disclosed are methods of preparing the compounds of formula (I), intermediates therefor and their utility in treating a variety of disease conditions.

  本公开涉及一系列由式（I）或其盐，溶剂或水合物表示的嘧啶酮衍生物：其中：Y、Z、R1、R2、R3、R4、R5和n如本公开所定义。还公开了制备式（I）化合物的方法，其中间体以及它们在治疗各种疾病条件方面的用途。