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

• ChemBase ID: 826874
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: c12n3c(nc1CNC(=O)CC2c1nc2c(c(c1)O)cccc2)cc(cc3)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(O)c3c(n1)cccc3)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C21H18N4O2/c1-12-6-7-25-19(8-12)24-17-11-22-20(27)9-14(21(17)25)16-10-18(26)13-4-2-3-5-15(13)23-16/h2-8,10,14H,9,11H2,1H3,(H,22,27)(H,23,26)
• InChIKey: CPRUZRVAKGUBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.041602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5657463
• LogD (pH = 7.4): 1.920746
• Log P: 1.929517
• Molar Refractivity: 101.6629 cm^3
• Polarizability: 39.701202 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: 1.87
• LOG S: -4.52
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 1