4-ethyl-9-[2-(propan-2-yl)pyrimidin-4-yl]-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione

• ChemBase ID: 793192
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(c2cc3c(C(c4nc(ncc4)C(C)C)CC(=O)N3)cc2OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc1NC(=O)CC(c1c2)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H22N4O3/c1-4-24-16-9-15-12(7-17(16)27-10-19(24)26)13(8-18(25)22-15)14-5-6-21-20(23-14)11(2)3/h5-7,9,11,13H,4,8,10H2,1-3H3,(H,22,25)
• InChIKey: AUIBXNPTUFOQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-9-[2-(propan-2-yl)pyrimidin-4-yl]-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• IUPAC Traditional name: 4-ethyl-9-(2-isopropylpyrimidin-4-yl)-2H,6H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• Synonyms: 4-ethyl-9-(2-isopropylpyrimidin-4-yl)-8,9-dihydro-2H-[1,4]oxazino[2,3-g]quinoline-3,7(4H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.943826
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.992377
• LogD (pH = 7.4): 1.9924922
• Log P: 1.9924937
• Molar Refractivity: 101.5533 cm^3
• Polarizability: 38.0997 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -3.1
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 3