HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
ethyl 2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
ethyl 2-[3-({[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl}methyl)-4-methoxybenzylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxy late · 5H-Thiazolo[3,2-a]pyrimidine-6-carboxylic acid, 2-[[3-[[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thio]methyl]-4-methoxyphenyl]methylene]-5-[4-(dimethylamino)phenyl]-2,3-dihydro-7-methyl-3-oxo-, ethyl ester
![Molekülstruktur von ethyl 2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate](/img/chemical/178698513.png)
Identifikatoren & physikalische Daten
| CAS No. | 445244-86-0 |
|---|---|
| Summenformel | C35H32F3N5O4S2 |
| Durchschnittliche Molmasse | 707,8 g/mol |
| Monoisotopische Masse | 707,18478135 g/mol |
| SMILES | CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(CSc4nc(C(F)(F)F)cc(C)c4C#N)c3)c(=O)n2C1c1ccc(N(C)C)cc1 |
| InChIKey | YGNNNJMGASLOMP-UHFFFAOYSA-N |
| PubChem CID | 4194982 |
Chemische & physikalische Eigenschaften
| XLogP | 6,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 159 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 13 |
| Frei drehbare Bindungen | 10 |
| Schwere Atome | 49 |
| Formalladung | 0 |
| Komplexität | 1.390 |
| Siedepunkt | 782.5±70.0 °C(Predicted) |
| Dichte | 1.34±0.1 g/cm3(Predicted) |
| pKa (Säurekonstante) | 4.58±0.24(Predicted) |