phenyl N'-cyano-N-(4-methoxyphenyl)carbamimidate | 502933-37-1

• 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: phenyl N'-cyano-N-(4-methoxyphenyl)carbamimidate
• 英文别名: N-4-methoxyphenyl-N'-cyano-O-phenylisourea；phenyl N-cyano-N'-(4-methoxyphenyl)carbamimidate
• CAS: 502933-37-1
• 化学式: C₁₅H₁₃N₃O₂
• 分子量: 267.287
• InChiKey: XRQXNSVGFLJLKO-UHFFFAOYSA-N

物化性质

• 沸点：
  403.6±47.0 °C(Predicted)
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  66.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  phenyl N'-cyano-N-(4-methoxyphenyl)carbamimidate 、 1-(1-金刚烷)甲胺盐酸盐 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 4.0h， 以86%的产率得到1-(adamantan-1-ylmethyl)-2-cyano-3-(4-methoxyphenyl)guanidine
  参考文献：
  名称：

  Discovery and pharmacological evaluation of a novel series of adamantyl cyanoguanidines as P2X7 receptor antagonists

  摘要：

  Here we report adamantyl cyanoguanidine compounds based on hybrids of the adamantyl amide scaffold reported by AstraZeneca and cyanoguanidine scaffold reported by Abbott Laboratories. Compound 27 displayed five-fold greater inhibitory potency than the lead compound 2 in both pore-formation and interleukin-1 beta release assays, while 35-treated mice displayed an antidepressant phenotype in behavioral studies. This SAR study provides a proof of concept for hybrid compounds, which will help in the further development of P2X(7)R antagonists. (C) 2017 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2017.02.060
• 作为产物：
  描述：

  N-氰基羰亚胺二苯基酯 、 甲氧苯胺 在 异丙醇 作用下， 以 异丙醇 为溶剂， 反应 2.5h， 以to give the title compound (778 mg) as a white solid, which的产率得到phenyl N'-cyano-N-(4-methoxyphenyl)carbamimidate
  参考文献：
  名称：

  Chemical compounds

  摘要：

  本发明涉及一般式（I）的化合物：其中取代基如本文所述。

  公开号：

  US07148215B2

文献信息

• JNK INHIBITORS
  申请人：Nemecek Conception

  公开号：US20070238734A1

  公开（公告）日：2007-10-11

  The present invention concerns compounds of general formula (I): in which the substituents are as described herein.

  本发明涉及一般式（I）的化合物： 其中取代基如本文所述。
• Piperazines as P2X7 antagonists
  申请人：Betschmann Patrick

  公开号：US20080076924A1

  公开（公告）日：2008-03-27

  Novel compounds of Formula (I) or pharmaceutically acceptable salts thereof, metabolites thereof, isomers thereof, enantiomers thereof or prodrugs thereof of Formula (I) wherein the substituents are as defined herein, which are useful as therapeutic agents.

  化合物I式的新型化合物或其药学上可接受的盐、代谢物、异构体、对映体或前药，其中取代基如本文所定义，这些化合物可用作治疗剂。
• INDOLIZINES AS KINASE PROTEIN INHIBITORS
  申请人：Aventis Pharma S.A.

  公开号：EP1436291A2

  公开（公告）日：2004-07-14
• US7148215B2
  申请人：——

  公开号：US7148215B2

  公开（公告）日：2006-12-12
• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSES CHIMIQUES
  申请人：AVENTIS PHARMA SA

  公开号：WO2003024967A2

  公开（公告）日：2003-03-27

  The present invention concerns compounds of general formula (I): in which: R1 represents hydrogen, R4, -C(=Y)-NHR4, -SO2NHR4, -C(=Z1)-R4, -SO2-R4 or -C(=Z1)-OR4; R2 represents hydrogen, cyano, halogen or -C°C-R5;R3 represents hydrogen, acyl, alkoxycarbonyl, alkyl, aroyl, aryl, aryloxycarbonyl, carboxy, cycloalkenyl, cycloalkyl, heteroaroyl, heteroaryl, heterocycloalkyl or -C(=O)-NY1Y2; R4 represents optionally substituted alkyl, cycloalkyl, cycloalkenyl ,heterocycloalkyl, aryl or heteroaryl R5 represents hydrogen or alkyl;R6 represents alkyl, acyl, alkoxycarbonyl, alkylsulfonyl, aryl, arylsulfonyl, aroyl, cycloalkyl, cycloalkenyl, heteroaryl, heteroarylsulfonyl, heteroaroyl and heterocycloalkyl;R7 represents optionally substituted alkyl, cycloalkyl or cycloalkylalkyl, R8 represents hydrogen, alkyl, alkenyl, aryl, arylalkyl, heteroaryl or heteroarylalkyl;R9 represents alkyl, aryl, arylalkyl, cycloalkyl, cycloalkylalkyl, heteroaryl, heteroarylalkyl, heterocycloalkyl or heterocycloalkylalkyl; R10 represents hydrogen or lower alkyl;R11 represents alkyl, aryl, arylalkyl, cycloalkyl, cycloalkylalkyl, heteroaryl, heteroarylalkyl, heterocycloalkyl or heterocycloalkylalkyl; or alkyl optionally substituted by -NY1Y2;R12 represents aryl or heteroaryl; or alkyl, cycloalkyl, cycloalkylalkyl, heterocycloalkyl or heterocycloalkylalkyl each optionally substituted Y represents O, S or NCN;Y1 and Y2 (Y3 and Y4) are independently in particular hydrogen, alkyl, aryl, cycloalkyl, cycloalkenyl, heteroaryl or heterocycloalkyl; or the group -NY1Y2 may form 5-7 membered ring or the group -NY3Y4 (-NY5Y6) may form a cyclic amine;Z (Z1)represents O or S; Z2 represents O or S(O)p;n is zero or an integer 1 or 2; m is 1 or 2;p is 1 or 2;and their corresponding N-oxides, their prodrugs; their pharmaceutically acceptable salts and solvates (e.g. hydrates), also together with one or more pharmaceutically acceptable carriers or excipients, such novel indolizines derivatives with inhibitory effects towards kinase proteins and especially for use for preventing or treating diseases that may be modulated by the inhibition of such kinase proteins and particularly solid tumours.