α1，α1,5-三甲基-1,3-苯二乙腈 | 120512-37-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: α1，α1,5-三甲基-1,3-苯二乙腈
• 英文名称: 2-[3-(Cyanomethyl)-5-methylphenyl]-2-methylpropanenitrile
• CAS: 120512-37-0
• 化学式: C₁₃H₁₄N₂
• 分子量: 198.26
• InChiKey: ARDBNOAEHWGCOO-UHFFFAOYSA-N

物化性质

• 熔点：
  65-70°C
• 沸点：
  337.8±32.0 °C(Predicted)
• 密度：
  1.032±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  47.6
• 氢给体数：
  0
• 氢受体数：
  2

文献信息

• (Substituted aralkyl) heterocyclic compounds
  申请人：ZENECA LIMITED

  公开号：EP0296749A1

  公开（公告）日：1988-12-28

  A (substituted-aralkyl)heterocyclic compound of the formula I wherein R¹ is an azido, carbamoyl, cyano, formyl, hydroxy or nitro radical, a 1-6C 1-hydroxyalkyl, alkoxy, alkylcarbamoyl, alkylthio, alkylsulphinyl or alkylsulphonyl radical, a 2- cyanoethyl radical, optionally bearing one to four 1-6C alkyl substituents, or a 2-6C alkanoyl, halogenoalkanoyl, alkanoyloxy, alkanoylamino, dialkylcarbamoyl or alkoxycarbonyl radical; R² and R³, which may be the same or different, are each a hydrogen atom, a 1-6C alkyl, deuterioalkyl or halogenoalkyl radical, or a phenyl or phenyl(1-6C alkyl) radical, in each of which the phenyl may optionally bear one or more substituents; or R² and R³, together with the carbon atom to which they are attached, may form a 3- to 6-membered ring; or R¹R²R³C-­is a 1,1-dicyanoethyl or trifluoromethylsulphonyl radical; R⁴ is a hydrogen or halogen atom, a cyano or nitro radical or a 1-6C alkyl or halogenoalkyl radical; R⁵ has any of the values defined above for the group R¹R²R³C but is not necessarily the same as R¹R²R³C, or has any of the values defined above for R⁴ but is not necessarily the same as R⁴, or is a carbamoyl, 1-pyrrolidinyl-carbonyl, piperidinocarbonyl, morpholinocarbonyl or nitro radical, a 1-6C alkoxy or halogenoalkoxy radical or a 2-6C alkanoyl or alkoxy-carbonyl radical; A is a methylene or ethylene radical optionally bearing one or more substituents selected from deuterium and halogen atoms, carbamoyl, cyano and hydroxy radicals, 1-6C alkyl and alkoxy radicals, and 2-6C alkanoyloxy radicals provided that when A is linked to R⁶ through a nitrogen atom thereof, it may not bear a hydroxy, alkoxy or alkanoyloxy substituent on the carbon atom adjacent to such nitrogen atoms; and R⁶ is a 1H-1,2,4- triazol-1-yl, 4H-1,2,4-triazol-4-yl, 1H-­imidazol-1-yl, 5-cyano-1H-imidazol-1-yl, 3-pyridyl or 5-pyrimidinyl radical, or a 1H-imidazol-1-yl radical, bearing at the 5-position thereof a 1-6C alkyl substituent which is itself optionally substituted by one or more carbamoyl, cyano, hydroxy or 2-6C alkoxycarbonyl radicals; and provided that when R², R³, R⁴ and R⁵ are hydrogen, A is a methylene radical and R⁶ is a 3-pyridyl radical, R¹ is not a cyano, hydroxy or hydroxymethyl radical, and when R¹ is a hydroxy radical, R³, R⁴ and R⁵ are hydrogen, A is a methylene radical and R⁶ is 3-pyridyl, R² is not a methyl or a 2-chloro-1-methylethyl radical, and provided that when R¹ is a methoxycarbonyl radical, R², R³, R⁴ and R⁵ are hydrogen and A is a methylene radical, R¹ is not a 1H-imidazol-1-yl radical; and the pharmaceutically acceptable acid addition salts thereof.

  一种式 I 的（取代的烷基）杂环化合物 其中 R¹ 是叠氮基、氨基甲酰基、氰基、甲酰基、羟基或硝基、1-6C 1-羟基烷基、烷氧基、烷基氨基甲酰基、烷硫基、烷基亚磺酰基或烷基磺酰基、2-氰乙基基（可选择带有一至四个 1-6C 烷基取代基）或 2-6C 烷酰基、卤代烷酰基、烷酰氧基、烷酰氨基、二烷基氨基甲酰基或烷氧羰基；R² 和 R³（可以相同或不同）各自为氢原子、1-6C 烷基、氘代烷基或卤代烷基，或苯基或苯基（1-6C 烷基）基，其中每个苯基可任选带有一个或多个取代基；或 R² 和 R³ 与它们所连接的碳原子一起可形成 3 至 6 元环；或 R¹R²R³C- 是 1,1-二氰基乙基或三氟甲基磺酰基；R⁴ 是氢原子或卤素原子、氰基或硝基或 1-6C 烷基或卤代烷基；R⁵具有上文为基团 R¹R²R³C 定义的任何值，但不一定与 R¹R²R³C 相同，或具有上文为 R⁴ 定义的任何值，但不一定与 R⁴ 相同、或氨基甲酰基、1-吡咯烷基羰基、哌啶基羰基、吗啉基羰基或硝基、1-6C 烷氧基或卤代烷氧基或 2-6C 烷酰基或烷氧基羰基；A 是亚甲基或亚乙基，可选择带有一个或多个取代基，这些取代基选自氘和卤素原子、氨基甲酰基、氰基和羟基、1-6C 烷基和烷氧基基以及 2-6C 烷酰氧基基，条件是当 A 通过其氮原子与 R⁶ 连接时，不得在邻近这些氮原子的碳原子上带有羟基、烷氧基或烷酰氧基取代基；且 R⁶ 是 1H-1,2,4-三唑-1-基、4H-1,2,4-三唑-4-基、1H-咪唑-1-基、5-氰基-1H-咪唑-1-基、3-吡啶基或 5-嘧啶基，或 1H-咪唑-1-基、在其 5 位上带有 1-6C 烷基取代基，该取代基本身可任选被一个或多个氨基甲酰基、氰基、羟基或 2-6C 烷氧羰基取代；且当 R²、R³、R⁴ 和 R⁵ 为氢、A 为亚甲基基且 R⁶ 为 3-吡啶基时，R¹ 不是氰基、羟基或羟甲基基，且当 R¹ 为羟基基时，R³、R⁴ 和 R⁵ 为氢、A 是亚甲基基，R⁶ 是 3-吡啶基，R² 不是甲基或 2-氯-1-甲基乙基基，且当 R¹ 是甲氧基羰基时，R²、R³、R⁴ 和 R⁵ 是氢，A 是亚甲基基，R¹ 不是 1H-咪唑-1-基；及其药学上可接受的酸加成盐。