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

• ChemBase ID: 744744
• Molecular Formular: C21H17N5O
• Molecular Mass: 355.39258
• Monoisotopic Mass: 355.14331019
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(C1)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C21H17N5O/c27-21-13-18(15-8-4-5-9-16(15)25-21)24-20-12-17(14-6-2-1-3-7-14)23-19-10-11-22-26(19)20/h1-12,18,24H,13H2,(H,25,27)
• InChIKey: SOVSWPAXXJUXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5997505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2083712
• LogD (pH = 7.4): 3.208409
• Log P: 3.2084098
• Molar Refractivity: 115.271 cm^3
• Polarizability: 40.06889 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: 2.94
• LOG S: -4.3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3