Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
(S)-benzyl 2-(8-amino-1-(4-(pyridin-2-ylcarbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
ACALABRUTINIB N-2 · Acalabrutinib Impurity 30 · (S)-4-[8-Amino-3-(1-Cbz-pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide · BENZYL (S)-2-(8-AMINO-1-(4-(PYRIDIN-2-YLCARBAMOYL)PHENYL)IMIDAZO[1,5-A]PYRAZIN-3-YL)PYRROLIDINE-1-CA · (S)-benzyl 2-(8-amino-1-(4-(pyridin-2-ylcarbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate · benzyl (S)-2-(8-amino-1-(4-(pyridin-2-ylcarbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate · benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate · (S)-2-{8-Amino-1-[4-(pyridin-2-ylcarbamoyl)-phenyl]-imidazo[1,5-a] pyrazin-3-yl}-pyrrolidine-1-carboxylic acid benzyl ester
![(S)-benzyl 2-(8-amino-1-(4-(pyridin-2-ylcarbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate 분자 구조식](/img/chemical/71233862.png)
식별자 및 물리적 특성
| CAS No. | 1420478-89-2 |
|---|---|
| 분자식 | C30H27N7O3 |
| 평균 분자량 | 533.6 g/mol |
| 단동위원소 질량 | 533.21753775 g/mol |
| SMILES | Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12 |
| InChIKey | PBYIGYPMLIQOEW-QHCPKHFHSA-N |
| PubChem CID | 71233862 |
| DTXSID | DTXSID501101723 |
화학 및 물리적 성질
| XLogP | 3.9 |
|---|---|
| 극성 표면적 | 128 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 7 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 40 |
| 형식 전하 | 0 |
| 복잡도 | 862 |
| 밀도 | 1.39±0.1 g/cm3(Predicted) |
| pKa(산도 계수) | 11.47±0.70(Predicted) |