7-fluoro-3-[(2-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-1H-imidazol-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 626953
• Molecular Formular: C20H19FN6O
• Molecular Mass: 378.4028632
• Monoisotopic Mass: 378.16043748
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)Cn1c(c2cnc(nc2)NC(C)C)ncc1
• Canonical SMILES: CC(Nc1ncc(cn1)c1nccn1Cc1cc2ccc(cc2[nH]c1=O)F)C
• InChI: InChI=1S/C20H19FN6O/c1-12(2)25-20-23-9-15(10-24-20)18-22-5-6-27(18)11-14-7-13-3-4-16(21)8-17(13)26-19(14)28/h3-10,12H,11H2,1-2H3,(H,26,28)(H,23,24,25)
• InChIKey: MQSCQNGIQCPZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-[(2-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-1H-imidazol-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-({2-[2-(isopropylamino)pyrimidin-5-yl]imidazol-1-yl}methyl)-1H-quinolin-2-one
• Synonyms: 7-fluoro-3-({2-[2-(isopropylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.060842
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.069793
• LogD (pH = 7.4): 2.468043
• Log P: 2.4778595
• Molar Refractivity: 118.3487 cm^3
• Polarizability: 39.210743 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.86
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5