6-methoxy-4-{4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 320668
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)C1c3c(NC(=O)C1)ccc(c3)OC)CC2
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C19H20N4O4/c1-27-11-2-3-16-13(8-11)14(9-17(24)22-16)19(26)23-6-4-12-15(5-7-23)20-10-21-18(12)25/h2-3,8,10,14H,4-7,9H2,1H3,(H,22,24)(H,20,21,25)
• InChIKey: KZRORJYWQFFVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-4-{4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-4-{4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-[(6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)carbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.374107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.68002886
• LogD (pH = 7.4): -0.68402416
• Log P: -0.6799639
• Molar Refractivity: 99.9562 cm^3
• Polarizability: 36.917896 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -3.2
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 2