2-[(1S)-1-Aminopropyl]-5-fluoro-3-phenyl-4(3H)-quinazolinone

HCID 59841052

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 870281-86-0
표준 SMILES: CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: BNMGOWXQUZHWIO-ZDUSSCGKSA-N
분자식: C17H16FN3O
평균 분자량: 297.33 g/mol
단동위원소 질량: 297.1277403

이름 및 식별자

우선 이름: 2-[(1S)-1-Aminopropyl]-5-fluoro-3-phenyl-4(3H)-quinazolinone
IUPAC: 2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one
영어명: (S)-2-(1-aMinopropyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
분자식: C17H16FN3O
분자량: 297.33

이름 및 동의어

870281-86-02-[(1S)-1-Aminopropyl]-5-fluoro-3-phenyl-4(3H)-quinazolinone2-((1S)-1-Aminopropyl)-5-fluoro-3-phenyl-4(3H)-quinazolinoneRefChem:249151(S)-2-(1-aminopropyl)-5-fluoro-3-phenylquinazolin-4(3H)-oneMFCD221246142-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one2-[(1S)-1-Aminoprpyl]-5-fluoro-3-phenyl-4(3H)-quinazolinone4(3H)-Quinazolinone, 2-[(1S)-1-aminopropyl]-5-fluoro-3-phenyl-[(S)-2-(1-Aminopropyl)-5-fluoro-3-phenylquinazolin-4(3H)-one]Idelalisib Impurity 5Idelalisib INT

이름 더 보기

(S)-2-(1-((9H-purin-6-yl-2,8-d2)amino)propyl)-5-fluoro-3-phenylquinazolin-4(3H)-oneCAL-101(N-1)CAL-101 (N-1) Intermediate

2-[(1S)-1-aminopropyl]-5-fluoro-3-phenyl-3,4-dihydroquinazolin-4-oneBNMGOWXQUZHWIO-ZDUSSCGKSA-N2-[(1S)-1-Aminopropyl]-5-fluoro-3-phenyl-4(3H)-quinazolinone; (S)-1-(5-Fluoro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)propan-1-amine; (S)-2-(1-Aminopropyl)-5-fluoro-3-phenylquinazolin-4(3H)-one;IdelalisibIntermediates 1GQE9N2A6LJCAL102-[(1S)-1-aminopropyl]-5-fluoro-3-phenyl-quinazolin-4-oneSCHEMBL356152

데이터베이스 식별자

CAS: 870281-86-0
PubChem CID: 59841052
DTXSID: DTXSID901186785
UNII: GQE9N2A6LJ

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 58.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 22
형식 전하: 0
복잡도: 447

물리화학적 성질

끓는 점: 455.3 · 455.3±55.0 °C(Predicted)
밀도: 1.27 · 1.27±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 에탄올(소량으로 용해)
물리적 상태: 고체
산도 계수 (pKa): 8.23 · 8.23±0.29(Predicted)
색상: 회백색
InChI: InChI=1S/C17H16FN3O/c1-2-13(19)16-20-14-10-6-9-12(18)15(14)17(22)21(16)11-7-4-3-5-8-11/h3-10,13H,2,19H2,1H3/t13-/m0/s1
InChIKey: BNMGOWXQUZHWIO-ZDUSSCGKSA-N
SMILES: N1C2=C(C(F)=CC=C2)C(=O)N(C2=CC=CC=C2)C=1[C@@H](N)CC