CAS 870281-86-0 2-[(1S)-1-Aminopropyl]-5-fluoro-3-phenyl-4(3H)-quinazolinone (HCID 59841052)

基本情報

CAS: 870281-86-0
標準SMILES: CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: BNMGOWXQUZHWIO-ZDUSSCGKSA-N
分子式: C17H16FN3O
平均分子量: 297.33 g/mol
単同位体質量: 297.1277403

名称と識別子

優先名称: 2-[(1S)-1-Aminopropyl]-5-fluoro-3-phenyl-4(3H)-quinazolinone
IUPAC: 2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one
英語名: (S)-2-(1-aMinopropyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
分子式: C17H16FN3O
分子量: 297.33

名称と別名

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

名称をさらに表示

(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

物性

構造計算による物性

XLogP: 2.6
極性表面積: 58.7 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 22
形式電荷: 0
複雑度: 447

物理化学的性質

沸点: 455.3 · 455.3±55.0 °C(Predicted)
比重(密度): 1.27 · 1.27±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性: Chloroform (Slightly), DMSO (Slightly), Ethanol (Sparingly)
外見: Solid
酸解離定数(Pka): 8.23 · 8.23±0.29(Predicted)
色: Off-White
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