Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
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
![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 분자 구조식](/img/chemical/178698513.png)
식별자 및 물리적 특성
| CAS No. | 445244-86-0 |
|---|---|
| 분자식 | C35H32F3N5O4S2 |
| 평균 분자량 | 707.8 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 6.8 |
|---|---|
| 극성 표면적 | 159 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 13 |
| 회전 가능 결합 수 | 10 |
| 무거운 원자 수 | 49 |
| 형식 전하 | 0 |
| 복잡도 | 1,390 |
| 끓는 점 | 782.5±70.0 °C(Predicted) |
| 밀도 | 1.34±0.1 g/cm3(Predicted) |
| pKa(산도 계수) | 4.58±0.24(Predicted) |