4-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 560062
• Molecular Formular: C21H16FN5O
• Molecular Mass: 373.3830432
• Monoisotopic Mass: 373.13388838
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(C1)Nc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C21H16FN5O/c22-15-7-3-1-5-13(15)17-11-20(27-19(24-17)9-10-23-27)25-18-12-21(28)26-16-8-4-2-6-14(16)18/h1-11,18,25H,12H2,(H,26,28)
• InChIKey: UCOFBIALKDIIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5997505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3510756
• LogD (pH = 7.4): 3.351111
• Log P: 3.3511117
• Molar Refractivity: 115.4874 cm^3
• Polarizability: 39.709545 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.44
• LOG S: -4.86
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3