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

• ChemBase ID: 539798
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(nc2c(c1)ccc(c2)C)O
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3ccc(cc3nc1O)C)n1c(n2)cccc1
• InChI: InChI=1S/C21H18N4O2/c1-12-5-6-13-9-15(21(27)24-16(13)8-12)14-10-19(26)22-11-17-20(14)25-7-3-2-4-18(25)23-17/h2-9,14H,10-11H2,1H3,(H,22,26)(H,24,27)
• InChIKey: DNERILHOGAKMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.241675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9607366
• LogD (pH = 7.4): 2.3089426
• Log P: 2.3161378
• Molar Refractivity: 102.4513 cm^3
• Polarizability: 39.700962 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: 1.9
• LOG S: -4.55
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 1