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

• ChemBase ID: 596454
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(c2c(cc3c(C(c4nc(ncc4)C(C)C)CC(=O)N3)c2)OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc1c(c2)NC(=O)CC1c1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H22N4O3/c1-4-24-16-7-12-13(14-5-6-21-20(23-14)11(2)3)8-18(25)22-15(12)9-17(16)27-10-19(24)26/h5-7,9,11,13H,4,8,10H2,1-3H3,(H,22,25)
• InChIKey: TVSFSCHALJUAMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.495689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.992377
• LogD (pH = 7.4): 1.992492
• Log P: 1.9924937
• Molar Refractivity: 101.5533 cm^3
• Polarizability: 38.099957 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