4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)amino]-4-[[(3-hydroxy-2-oxo-1H-pyridin-4-yl)amino]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)amino]-4-[[(3-hydroxy-2-oxo-1H-pyridin-4-yl)amino]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione
• 化学式: C₂₀H₂₂N₄O₆
• 分子量: 414.4
• InChiKey: AAESGMIOHXKIOY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  30
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  157
• 氢给体数：
  6
• 氢受体数：
  8

文献信息

• [EN] DENTAL COMPOSITION<br/>[FR] COMPOSITION DENTAIRE
  申请人：DENTSPLY DETREY GMBH

  公开号：WO2014067666A1

  公开（公告）日：2014-05-08

  A composition comprising a polymerizable compound of the following formula (I) A is a group of the following formula (II) wherein X1 is CO or CS; X2 is a single bond, CO, CS, CH2, or a group Z[X'Z']k, wherein X' is an oxygen atom, a sulfur atom or NR, (wherein R is a hydrogen atom, a straight chain or branched C1-16 alkyl group which may be substituted by a C3-6 cycloalkyl group, a C6-14 aryl or C3-14 heteroaryl group, -COOM, -PO3M, -0-PO3M2 or -SO3M, a C3-6 cycloalkyl group which may be substituted by a C1-16 alkyl group, a C6-14 aryl or C3-14 heteroaryl group, -COOM, -PO3M, -0-PO3M2 or -SO3M, a C6-14 aryl or C3-14 heteroaryl group which may be substituted by -COOM, -PO3M, -O-PO3M2 or -SO3M), Z is a straight chain or branched C1-4 alkylene group, Z' is a bond, a straight chain or branched C1-4 alkylene group, and k is an integer of from 1 to 50; is a monocylic, bicyclic or tricyclic cycloalkyl group having 3 to 20 carbon atoms or a monocylic, bicyclic or tricyclic heterocycloalkyi group having 2 to 20 carbon atoms and 1 to 4 heteroatoms selected from oxygen, sulfur and nitrogen atoms, which groups may be substituted with 1 to 3 groups selected from a C1-16 alkyl group, - COOM, -PO3M, -O-PO3M2 or -SO3M; R1 is a hydrogen atom, -COOM, a straight chain or branched C1-16 alkyl group which may be substituted by a C3-6 cycloalkyl group, a C6-14 aryl or C3-14 heteroaryl group, -COOM, -PO3M, -O-PO3M2 or -SO3M, a C3-6 cycloalkyl group which may be substituted by a C1-16 alkyl group, a C6-14 aryl or C3-14 heteroaryl group, -COOM, -PO3M, -O-PO3M2 or -SO3M, a C6-14 aryl or C3-14 heteroaryl group which may be substituted by -COOM, -PO3M, - O-PO3M2 or -SO3M, R2 is a hydrogen atom, -COOM, a straight chain or branched C1-16 alkyl group which may be substituted by a C6-14 aryl or C3-14 heteroaryl group, -COOM, -PO3M, -O-PO3M2 and -SO3M, a C3-6 cycloalkyl group which may be substituted by a C1-16 alkyl group, a C6-14 aryl or C3-14 heteroaryl group, -COOM, -PO3M, -O-PO3M2 or -SO3M, or a C6-14 aryl or C3-14 heteroaryl group which may be substituted by -COOM, -PO3M, - O-PO3M2 and -SO3M, L is a single bond or an (n+1 ) -valent linker group; B independently is a group according to the definition of A, a group of the following formula (III) wherein X1 independently has the same meaning as defined for X1 in formula (II), CH2, or a group [X'Z]k, wherein X' is an oxygen atom, a sulfur atom or NH, Z is a straight chain or branched C1-4 alkylene group, and k' is an integer of from 1 to 50; R1 and R2 are independent from each other and independently have the same meaning as defined for formula (II), a group of the following formula (IV) wherein X2 independently has the same meaning as defined for X1 in formula (III) wherein X1 independently has the same meaning as defined for X1 in formula (II), CH2, or a group [X'Z]k', wherein X' is an oxygen atom, a sulfur atom or NH, Z is a straight chain or branched C1-4 alkylene group, and k' is an integer of from 1 to 50; R1 and R2 are independent from each other and independently have the same meaning as defined for formula (II), R is a hydrogen atom, a straight chain or branched C1-16 alkyl group which may be substituted by a C3-6 cycloalkyl group, a C6-14 aryl or C3-14 heteroaryl group, -COOM, -PO3M, -O-PO3M2 or -SO3M, a C3-6 cycloalkyl group which may be substituted by a C1-16 alkyl group, a C6-14 aryl or C3-14 heteroaryl group, -COOM, -PO3M, -O- PO3M2 or -SO3M, a C6-14 aryl or C3-14 heteroaryl group which may be substituted by - COOM, -PO3M, -O-PO3M2 or -SO3M, a group of the following formula (V) wherein X3 is CH2, CO, -CH2CO-, CS, or -CH2CS-, R1 and R2 which are independent from each other and independently have the same meaning as defined for formula (II), or a group [ Z'X"]mE, wherein Z' is a straight chain or branched C1-4 alkylene group, X" is an oxygen atom, a sulfur atom or NR, (wherein R is a hydrogen atom, a straight chain or branched C1-16 alkyl group which may be substituted by a C3-6 cycloalkyl group, a C6-14 aryl or C3-14 heteroaryl group, -COOM, -PO3M, -O-PO3M2 or -SO3M, a C3-6 cycloalkyl group which may be substituted by a C1-16 alkyl group, a C6-14 aryl or C3-14 heteroaryl group, -COOM, -PO3M, -O-PO3M2 or-SO3M, a C6-14 aryl or C3-14 heteroaryl group which may be substituted by -COOM, - PO3M, -O-PO3M2 or -SO3M), E is a hydrogen atom, PO3M2, a straight chain or branched C1-16 alkyl group which may be substituted by a C3-6 cycloalkyl group, a C6-14 aryl or C3-14 heteroaryl group, -COOM, -PO3M, -O-PO3M2 or -SO3M, a C3-6 cycloalkyl group which may be substituted by a C1-16 alkyl group, a C6-14 aryl or C3-14 heteroaryl group, -COOM, -PO3M, -O- PO3M2 or -SO3M, a C6-14 aryl or C3-14 heteroaryl group which may be substituted by - COOM, -PO3M, -O-PO3M2 or -SO3M, and m is an integer of from 1 to 10; and n is an integer of from from 1 to 6; wherein M which are independent from each other each represent a hydrogen atom or a metal atom; provided that in case L is a single bond, B cannot be a group according to the definition of A or a group of the formula (III) or (IV).

  一种组合物，包括下式（I）的可聚合化合物，其中A是下式（II）的基团，其中X1是CO或CS；X2是单键，CO，CS，CH2或组Z[X'Z']k，其中X'是氧原子，硫原子或NR（其中R是氢原子，直链或支链C1-16烷基，可被C3-6环烷基，C6-14芳基或C3-14杂芳基取代，-COOM，-PO3M，-0-PO3M2或-SO3M，可被C1-16烷基取代的C3-6环烷基，可被C6-14芳基或C3-14杂芳基取代，-COOM，-PO3M，-0-PO3M2或-SO3M，可被-COOM，-PO3M，-O-PO3M2或-SO3M取代的C6-14芳基或C3-14杂芳基），Z是直链或支链C1-4亚烷基，Z'是键，直链或支链C1-4亚烷基，k是1至50的整数；是具有3至20个碳原子的单环、双环或三环环烷基或具有2至20个碳原子和1至4个氧、硫和氮原子中选择的杂原子的单环、双环或三环杂环烷基，这些基团可以被1至3个C1-16烷基，-COOM，-PO3M，-O-PO3M2或-SO3M取代；R1是氢原子，-COOM，可被C3-6环烷基取代的直链或支链C1-16烷基，可被C6-14芳基或C3-14杂芳基取代，-COOM，-PO3M，-O-PO3M2或-SO3M，可被C1-16烷基取代的C3-6环烷基，可被C6-14芳基或C3-14杂芳基取代，-COOM，-PO3M，-O-PO3M2或-SO3M，可被-COOM，-PO3M，-O-PO3M2或-SO3M取代的C6-14芳基或C3-14杂芳基，R2是氢原子，-COOM，可被C6-14芳基或C3-14杂芳基取代的直链或支链C1-16烷基，-COOM，-PO3M，-O-PO3M2和-SO3M，可被C1-16烷基取代的C3-6环烷基，可被C6-14芳基或C3-14杂芳基取代，-COOM，-PO3M，-O-PO3M2或-SO3M，可被-COOM，-PO3M，-O-PO3M2或-SO3M取代的C6-14芳基或C3-14杂芳基，L是单键或（n+1）-价连接基团；B独立地是A定义的基团，下式（III）的基团，其中X1独立地具有与式（II）中定义的X1相同的含义， 或组[X'Z]k'，其中X'是氧原子，硫原子或NH，Z是直链或支链C1-4亚烷基，k'是1至50的整数；R1和R2彼此独立并且独立地具有与式（II）中定义的相同含义，下式（IV）的基团，其中X2独立地具有与式（III）中定义的X1相同的含义，其中X1独立地具有与式（II）中定义的X1相同的含义， 或组[X'Z]k'，其中X'是氧原子，硫原子或NH，Z是直链或支链C1-4亚烷基，k'是1至50的整数；R1和R2彼此独立并且独立地具有与式（II）中定义的相同含义，R是氢原子，可被C3-6环烷基取代的直链或支链C1-16烷基，可被C6-14芳基或C3-14杂芳基取代，-COOM，-PO3M，-O-PO3M2或-SO3M，可被C1-16烷基取代的C3-6环烷基，可被C6-14芳基或C3-14杂芳基取代，-COOM，-PO3M，-O-PO3M2或-SO3M，可被-COOM，-PO3M，-O-PO3M2或-SO3M取代的C6-14芳基或C3-14杂芳基，下式（V）的基团，其中X3是 ，CO，- CO-，CS或- CS-，R1和R2彼此独立并且独立地具有与式（II）中定义的相同含义，或组[Z'X"]mE，其中Z'是直链或支链C1-4亚烷基，X"是氧原子，硫原子或NR（其中R是氢原子，直链或支链C1-16烷基，可被C3-6环烷基，C6-14芳基或C3-14杂芳基取代，-COOM，-PO3M，-O-PO3M2或-SO3M，可被C1-16烷基取代的C3-6环烷基，可被C6-14芳基或C3-14杂芳基取代，-COOM，-PO3M，-O-PO3M2或-SO3M，可被-COOM，-PO3M，-O-PO3M2或-SO3M取代的C6-14芳基或C3-14杂芳基），E是氢原子，PO3M2，可被C3-6环烷基取代的直链或支链C1-16烷基，可被C6-14芳基或C3-14杂芳基取代，-COOM，-PO3M，-O-PO3M2或-SO3M，可被C1-16烷基取代的C3-6环烷基，可被C6-14芳基或C3-14杂芳基取代，-COOM，-PO3M，-O-PO3M2或-SO3M，可被-COOM，-PO3M，-O-PO3M2或-SO3M取代的C6-14芳基或C3-14杂芳基，m是1至10的整数；n是1至6的整数；其中M互相独立地表示氢原子或金属原子；但是，如果L是单键，则B不能是A定义的基团或式（III）或（IV）的基团。
• DENTAL COMPOSITION
  申请人：Dentsply DeTrey GmbH

  公开号：EP2914234A1

  公开（公告）日：2015-09-09