14-(2-hydroxy-8-methylquinolin-3-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 541301
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1c(nc2c(c1)cccc2C)O
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3cccc(c3nc1O)C)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C22H20N4O2/c1-12-6-7-18-24-17-10-23-19(27)9-15(21(17)26(18)11-12)16-8-14-5-3-4-13(2)20(14)25-22(16)28/h3-8,11,15H,9-10H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: HPUAYIMDLRUUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(2-hydroxy-8-methylquinolin-3-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-(2-hydroxy-8-methylquinolin-3-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-(2-hydroxy-8-methylquinolin-3-yl)-8-methyl-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.503284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.298199
• LogD (pH = 7.4): 2.8156407
• Log P: 2.829559
• Molar Refractivity: 107.4925 cm^3
• Polarizability: 41.46668 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -5.07
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 1