N,N'-Dimethylisobutyramidin | 40421-66-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N,N'-Dimethylisobutyramidin
• 英文别名: N,N',2-trimethylpropanimidamide
• CAS: 40421-66-7
• 化学式: C₆H₁₄N₂
• mdl: MFCD19219781
• 分子量: 114.191
• InChiKey: XYZYSNYDTXJLIS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  8
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.833
• 拓扑面积：
  24.4
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  N,N'-Dimethylisobutyramidin 、 异氰酸甲酯 以 乙醚 为溶剂， 生成 N,N'-Dimethyl-N-(methylcarbamoyl)-isobutyramidin
  参考文献：
  名称：

  N-取代的s与杂枯烯的反应，III。氨基甲酰嘧啶中异常的NH…N桥

  摘要：

  具有小的取代基R 2的通式A的氨基甲酰胺显示出强的分子内氢键。如果NH拉伸带在IR光谱中的位移（其值高达600cm -1以上）被用作桥的相对强度的量度，则可以取决于取代基R 1 -R 5增强GT。观察桥梁的减弱情况。具有较大的R 2基团的氨基甲酰嘧啶中缺乏氢键的最佳解释是C 2 -N 3键的扭曲。

  DOI：

  10.1002/cber.19731060114

文献信息

• [EN] METAL COMPLEX COMPRISING AMIDINE AND INDOLE FUSED CYCLOPENTADIENYL LIGANDS<br/>[FR] COMPLEXE MÉTALLIQUE COMPRENANT DES LIGANDS DE CYCLOPENTADIÉNYLE FUSIONNÉS PAR AMIDINE ET INDOLE
  申请人：ARLANXEO NETHERLANDS BV

  公开号：WO2019201838A1

  公开（公告）日：2019-10-24

  A metal complex of the formula (1) InCyLMZp (1), wherein M is a group 4 metal Z is an anionic ligand, p is number of 1 to 2, preferably 2, InCy is an indole fused cyclopentadienyl-type ligand of the formula (2) wherein R1 means for each index m individually a C1-C4-alkyl that substitutes a hydrogen atom of the benzene ring, m is a number of 0 to 4, preferably 0 to 2, in particular 0, R2 means C1-C10-alkyl, C5- C10-cycloalkyl, and an unsubstituted or C1-C10-alkyl or C1-C4-dialkyl amino substituted C6-C10-aryl, in particular C1-C4-20 alkyl substituted phenyl, more preferably methyl, phenyl or di-C1-C4-alkyl substituted phenyl, in particular di-tert.-butyl-phenyl, R3, R4 and R5 being individually selected from the group of hydrogen, C1-C4-alkyl, unsubstituted or C1-C4-alkyl and/or halogen, in particular chlorine or fluorine substituted C6-C10-aryl, in particular unsubstituted or C1-C4-alkyl substituted phenyl whereby preferably R3, R4 and R5 being individually selected from the group of hydrogen, C1-C4-alkyl, unsubstituted or C1-C4-alkyl and/or halogen, in particular chlorine or fluorine substituted C6-C10-aryl, in particular C1-C4-alkyl substituted phenyl, more preferably at least one of the radicals R3 to R5 shall mean C1-C4-alkyl, in particular methyl, i-propyl and phenyl and, L is an amidinate ligand of the formula (3) (3) wherein the amidine-containing ligand is covalently bonded to the metal M via the imine nitrogen atom, and Sub1 is an unsubstituted or C1-C4-alkyl and/or halogen, in particular chlorine or fluorine substituted C6-C10-aromatic substituent, in particular phenyl and Sub2 is a substituent comprising a heteroatom of group 15, through which Sub2 is bonded to the imine carbon atom or Sub1 and Sub2 together with the imino group they are connected to form a ligand of formula (3a) wherein the amidine-containing ligand (3a) is covalently bonded to the metal M via the imine nitrogen atom N2, wherein the benzo ring fused to the amidine ring may be unsubstituted or contain further substituents R7, which are individually of the index "q" selected from the group of hydrogen, C1-C4-alkyl and halogen and whereby q is a number of 0 to 4, preferably 0 to 2, most preferably 0, Sub4 is an aliphatic or aromatic cyclic or linear substituent comprising a group 14 atom through which Sub4 is bonded to the amino nitrogen atom N 1, preferably Sub4 is a C6-C10-aromatic ring, preferably phenyl which is unsubstituted or substituted by one or more substituents from the group selected from halogen, in particular Cl or F and C1-C4-alkyl, preferably Sub4 is a 2,6-di-fluorophenyl.

  化合物的化学式为：InCyLMZp，其中M是第4族金属，Z是一个阴离子配体，p是1到2之间的数字，最好是2。InCy是一个融合苯环的吲哚基环戊二烯基配体，其化学式为：R1代表每个指数m分别为苯环的C1-C4烷基取代氢原子，m的取值范围为0到4，最好是0到2，特别是0。R2代表C1-C10烷基、C5-C10环烷基，以及未取代或取代的C1-C10烷基或C1-C4二烷基氨基取代的C6-C10芳基，特别是C1-C4-20烷基取代的苯基，更好的是甲基、苯基或二甲基取代的苯基，特别是叔丁基二甲基取代的苯基。R3、R4和R5分别选自氢、C1-C4烷基、未取代或C1-C4烷基和/或卤素，特别是氯或氟取代的C6-C10芳基，特别是未取代或C1-C4烷基取代的苯基，最好是R3、R4和R5中至少有一个代表C1-C4烷基，特别是甲基、异丙基和苯基。L是一个含有酰胺基的配体的化学式，其中该酰胺基配体通过亚胺氮原子与金属M共价结合，Sub1是未取代或C1-C4烷基和/或卤素，特别是氯或氟取代的C6-C10芳基，特别是苯基，Sub2是一个含有第15族元素的取代基，通过这个取代基与亚胺碳原子或Sub1结合，Sub2与亚胺基一起形成一个配体的化学式，其中含有酰胺基的配体通过亚胺氮原子N2与金属M共价结合，其中与酰胺环融合的苯环可能是未取代的或含有进一步的取代基R7，这些取代基分别为指数“q”选自氢、C1-C4烷基和卤素，q的取值范围为0到4，最好是0到2，最好是0，Sub4是通过含有第14族元素的线性或环状取代基与氨基氮原子N1结合的取代基，最好是C6-C10芳环，最好是未取代或由卤素（特别是Cl或F）和C1-C4烷基中的一个或多个取代的苯基，最好是2,6-二氟苯基。
• [EN] METAL COMPLEX COMPRISING AMIDINE AND SUBSTITUTED CYCLOPENTADIENYL LIGANDS<br/>[FR] COMPLEXE MÉTALLIQUE COMPRENANT DE L'AMIDINE ET DES LIGANDS CYCLOPENTADIÉNYLE SUBSTITUÉS
  申请人：LANXESS ELASTOMERS BV

  公开号：WO2016041818A1

  公开（公告）日：2016-03-24

  A metal complex of the formula (1 ) CyLMZp(A)n (1 ), wherein M is a group 4 metal Z is an anionic ligand, p is number of 1 to 2, preferably 2, Cy is a cyclopentadienyl-type ligand substituted with at least one aliphatic C3-C20 hydrocarbyl group, which is bonded to the cyclopentadienyl-type ligand, in particular to its cyclopentadienyl ring, via a secondary, a tertiary or quaternary carbon atom and, L is an amidinate ligand of the formula (2), wherein the amidine-containing ligand is covalently bonded to the metal M via the imine nitrogen atom, and Sub1 is a substituent comprising a group 14 atom through which Sub1 is bonded to the imine carbon atom and Sub2 is a substituent comprising a heteroatom of group 15, through which Sub2 is bonded to the imine carbon atom and A is a neutral Lewis base ligand selected from the list consisting of ether, thioether, amine, tertiary phosphane, imine, nitrile and isonitrile,wherein the number of said metal ligands "n" is in the range of 0 to the amount that specifies the 18-electron rule.

  一种化学配合物的化学式（1）CyLMZp（A）n（1），其中M是4族金属，Z是一个阴离子配体，p是1至2的数字，最好是2，Cy是一种环戊二烯基类型的配体，其上至少有一个与环戊二烯基类型配体上的一个次生、三次或四次碳原子键合的脂肪烃基，L是一个化学式（2）的氨基酰配体，其中含有氨基的配体通过亚胺氮原子与金属M共价键合，Sub1是一个含有14族元素的取代基，通过Sub1与亲胺碳原子键合，Sub2是一个含有15族元素的取代基，通过Sub2与亲胺碳原子键合，A是从醚、硫醚、胺、三级膦、亚胺、腈和异腈的列表中选择的中性路易斯碱配体，其中金属配体“n”的数量在0到符合18电子规则的数量范围内。
• USE OF CYCLOVINYL PHOSPHINE/COPPER COMPLEXES AS ARYLATION CATALYSTS
  申请人：Taillefer Marc

  公开号：US20100298569A1

  公开（公告）日：2010-11-25

  The invention relates to the use of cyclovinyl phosphine compounds in the form of complexes with copper, as catalysts for reactions leading to the formation of carbon-carbon and carbon-heteroatom bonds. The invention also relates to complexes of copper with at least one cyclovinyl phosphine, as well as to the method for creating a carbon-carbon or a carbon-heteroatom bond catalysed by a cyclovinyl phosphine/copper complex.

  本发明涉及使用与铜形成配合物的环戊烯基膦化合物作为催化剂，用于导致形成碳-碳和碳-杂原子键的反应。本发明还涉及铜与至少一种环戊烯基膦的配合物，以及由环戊烯基膦/铜配合物催化的创建碳-碳或碳-杂原子键的方法。
• IDO inhibitors
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US10167254B2

  公开（公告）日：2019-01-01

  There are disclosed compounds that modulate or inhibit the enzymatic activity of indoleamine 2,3-dioxygenase (IDO), pharmaceutical compositions containing said compounds and methods of treating proliferative disorders, such as cancer, viral infections and/or inflammatory disorders utilizing the compounds of the invention.

  本发明公开了调节或抑制吲哚胺-2,3-二氧化酶（IDO）酶活性的化合物、含有上述化合物的药物组合物以及利用本发明化合物治疗增殖性疾病（如癌症、病毒感染和/或炎症性疾病）的方法。
• Phosphate and phosphonate derivatives of 7-amino-5-thio-thiazolo[4,5-d]pyrimidines and their use in treating conditions associated with elevated levels of CX3CR1 and/or CX3CL1
  申请人：KANCERA AB

  公开号：US11339183B2

  公开（公告）日：2022-05-24

  There is provided a compound of formula I, wherein R1, R2, Q1 and are as defined herein, which compounds are useful in the treatment of diseases and disorders associated with elevated levels of CX3CR1 and/or CX3CL1, in particular acute and/or chronic inflammation, eye diseases, lung diseases, skin diseases, joint and/or bone diseases, autoimmune diseases, cardiovascular diseases, metabolic diseases, brain diseases, neurodegenerative diseases, pain, cancer, liver diseases, kidney diseases, gastrointestinal diseases, human immunodeficiency virus and mood disorders.

  本发明提供了一种式 I 的化合物、 其中 R1、R2、Q1 和 如本文所定义，这些化合物可用于治疗与 CX3CR1 和/或 CX3CL1 水平升高相关的疾病和失调，尤其是急性和/或慢性炎症、眼部疾病、肺部疾病、皮肤疾病、关节和/或骨骼疾病、自身免疫性疾病、心血管疾病、代谢性疾病、脑部疾病、神经退行性疾病、疼痛、癌症、肝脏疾病、肾脏疾病、胃肠道疾病、人类免疫缺陷病毒和情绪失调。