3-{1-[({3-[(cyclopentylmethyl)(ethyl)amino]-6-methoxypyridin-2-yl}methyl){5-[2-(methylthio)ethoxy]pyrimidin-2-yl}amino]methyl}-5-(trifluoromethyl)benzonitrile | 1006599-04-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-{1-[({3-[(cyclopentylmethyl)(ethyl)amino]-6-methoxypyridin-2-yl}methyl){5-[2-(methylthio)ethoxy]pyrimidin-2-yl}amino]methyl}-5-(trifluoromethyl)benzonitrile
• 英文别名: 2-[N-(3-cyano-5-trifluoromethylbenzyl)-N-[3-(N-cyclopentylmethyl-N-ethyl)amino-6-methoxypyridin-2-yl]methyl]amino-5-(2-methylthioethoxy)pyrimidine；3-[[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxypyridin-2-yl]methyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-5-(trifluoromethyl)benzonitrile
• CAS: 1006599-04-7
• 化学式: C₃₁H₃₇F₃N₆O₂S
• 分子量: 614.735
• InChiKey: RVMNWLNTTBBBNC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  43
• 可旋转键数：
  14
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  113
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  3-{1-[({3-[(cyclopentylmethyl)(ethyl)amino]-6-methoxypyridin-2-yl}methyl){5-[2-(methylthio)ethoxy]pyrimidin-2-yl}amino]methyl}-5-(trifluoromethyl)benzonitrile 在 二氯二氧化钼 双氧水 作用下， 以 水 、 乙腈 为溶剂， 反应 21.0h， 以81%的产率得到3-{1-[({3-[(cyclopentylmethyl)(ethyl)amino]-6-methoxypyridin-2-yl}methyl){5-[2-(methylsulfonyl)ethoxy]pyrimidin-2-yl}amino]methyl}-5-(trifluoromethyl)benzonitrile
  参考文献：
  名称：

  EP2332923

  摘要：

  公开号：
• 作为产物：
  描述：

  3-bromo-6-methoxy-2-((methoxymethoxy)methyl)pyridine 在 tris(dibenzylideneacetone)dipalladium(0) chloroform complex 、 2-(二叔丁基膦)联苯 盐酸 、 manganese(IV) oxide 、 水 、 三乙酰氧基硼氢化钠 、 sodium hydride 、 sodium t-butanolate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 氯仿 、 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 77.72h， 生成 3-{1-[({3-[(cyclopentylmethyl)(ethyl)amino]-6-methoxypyridin-2-yl}methyl){5-[2-(methylthio)ethoxy]pyrimidin-2-yl}amino]methyl}-5-(trifluoromethyl)benzonitrile
  参考文献：
  名称：

  EP2332923

  摘要：

  公开号：

文献信息

• Novel pyrimidine compound having benzyl(pyridylmethyl)amine structure and medicament comprising the same
  申请人：OHGIYA Tadaaki

  公开号：US20090054474A1

  公开（公告）日：2009-02-26

  A compound represented by the following general formula (I) or a salt thereof, or a solvate thereof: (wherein R 1 , R 2 , R 3 , R 4 and R 5 are the same or different, and represent hydrogen atom, a halogen atom, a lower alkyl group etc., R 6 , R 7 and R 8 are the same or different, and represent hydrogen atom, a halogen atom, a lower alkyl group etc., R 9 and R 10 are the same or different, and represent hydrogen atom, a lower alkyl group, a (lower cycloalkyl)(lower alkyl) group etc., and R 11 represents hydrogen atom, a halogen atom, a lower alkoxy group, a (lower alkyl)thio(lower alkoxy) group, a (lower alkyl)sulfinyl(lower alkoxy) group, a (lower alkyl)sulfonyl(lower alkoxy) group etc.), which has potent inhibitory activity on CETP.

  由以下一般式（I）表示的化合物或其盐，或其溶剂合物：（其中R1、R2、R3、R4和R5相同或不同，代表氢原子、卤原子、较低烷基等，R6、R7和R8相同或不同，代表氢原子、卤原子、较低烷基等，R9和R10相同或不同，代表氢原子、较低烷基、（较低环烷基）（较低烷基）等，R11代表氢原子、卤原子、较低烷氧基、（较低烷基）硫（较低烷氧基）基、（较低烷基）亚硫基（较低烷氧基）基、（较低烷基）砜基（较低烷氧基）基等），对CETP具有强大的抑制活性。
• METHOD FOR PREPARING 5-[2-(METHYLTHIO)ETHOXY]PYRIMIDINE-2-AMINE
  申请人：Yamazaki Koichi

  公开号：US20110166351A1

  公开（公告）日：2011-07-07

  A novel method for preparing 5-[2-(methylthio)ethoxy]pyrimidin-2-amine useful as a regent or raw material for manufacture of medicaments, agricultural chemicals, and industrial products, which comprises alkanoylating the amino group of a 2-amino-4-alkoxypyrimidine, then converting the resultant into a 4-hydroxypyrimidine compound by a treatment with anhydrous aluminum chloride, further etherifying the 4-hydroxypyrimidine compound by a reaction with a 2-haloethyl methyl sulfide in the presence of a base, and removing the alkanoyl group to obtain 5-[2-(methylthio)ethoxy]pyrimidin-2-amine.

  一种制备5-[2-(甲硫基)乙氧基]嘧啶-2-胺的新方法，该方法可用于制造药物、农业化学品和工业产品的试剂或原料。该方法包括将2-氨基-4-烷氧基嘧啶的氨基基团进行烷酰化处理，然后通过与无水氯化铝处理将其转化为4-羟基嘧啶化合物，进一步在碱的存在下通过与2-卤代乙基甲硫醚反应将4-羟基嘧啶化合物进行醚化，最后去除烷酰基以获得5-[2-(甲硫基)乙氧基]嘧啶-2-胺。
• NOVEL PYRIMIDINE COMPOUND HAVING BENZYL(PYRIDYLMETHYL)AMINE STRUCTURE AND PHARMACEUTICAL COMPRISING THE COMPOUND
  申请人：Kowa Company. Ltd.

  公开号：EP2055703A1

  公开（公告）日：2009-05-06

  A compound represented by the following general formula (I) or a salt thereof, or a solvate thereof (wherein R1, R2, R3, R4 and R5 are the same or different, and represent hydrogen atom, a halogen atom, a lower alkyl group etc., R6, R7 and R8 are the same or different, and represent hydrogen atom, a halogen atom, a lower alkyl group etc., R9 and R10 are the same or different, and represent hydrogen atom, a lower alkyl group, a (lower cycloalkyl)(lower alkyl) group etc., and R11 represents hydrogen atom, a halogen atom, a lower alkoxy group, a (lower alkyl)thio(lower alkoxy) group, a (lower alkyl)sulfinyl(lower alkoxy) group, a (lower alkyl)sulfonyl(lower alkoxy) group etc.), which has potent inhibitory activity on CETP.

  由以下通式（I）代表的化合物或其盐或其溶液 (其中 R1、R2、R3、R4 和 R5 相同或不同，代表氢原子、卤素原子、低级烷基等；R6、R7 和 R8 相同或不同，代表氢原子、卤素原子、低级烷基等；R9 和 R10 相同或不同，代表氢原子、低级烷基、（低级环烷基）（低级烷基）基团等、以及 R11 代表氢原子、卤素原子、低级烷氧基、（低级烷基）硫（低级烷氧基）基团、（低级烷基）亚磺酰（低级烷氧基）基团、（低级烷基）磺酰（低级烷氧基）基团等），对 CETP 具有强效抑制活性。
• 5-Ý2-(METHYLTHIO)ETHOXY¨PYRIMIDINE-2-AMINE MANUFACTURING METHOD
  申请人：Kowa Company, Ltd.

  公开号：EP2332923A1

  公开（公告）日：2011-06-15

  A novel method for preparing 5-[2-(methylthio)ethoxylpyrimidin-2-amine useful as a regent or raw material for manufacture of medicaments, agricultural chemicals, and industrial products, which comprises alkanoylating the amino group of a 2-amino-4-alkoxypyrimidine, then converting the resultant into a 4-hydroxypyrimidine compound by a treatment with anhydrous aluminum chloride, further etherifying the 4-hydroxypyrimidine compound by a reaction with a 2-haloethyl methyl sulfide in the presence of a base, and removing the alkanoyl group to obtain 5-[2-(methylthio)ethoxylpyrimidin-2-amine.

  一种制备 5-[2-(甲硫基)乙氧基嘧啶-2-胺的新方法，可用作药物、农药和工业产品的试剂或原料，该方法包括将 2-氨基-4-烷氧基嘧啶的氨基烷酰化、然后用无水氯化铝处理，将生成物转化为 4-羟基嘧啶化合物，在碱存在下，通过与 2-卤乙基甲基硫醚反应，进一步醚化 4-羟基嘧啶化合物，并除去烷酰基，得到 5-[2-（甲硫基）乙氧基嘧啶-2-胺]。
• US7750019B2
  申请人：——

  公开号：US7750019B2

  公开（公告）日：2010-07-06