4-(3-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-3-oxopropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 686025
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCN1C(=O)COc3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C19H20N4O4/c1-12-20-14-10-22(8-6-13(14)19(26)21-12)17(24)7-9-23-15-4-2-3-5-16(15)27-11-18(23)25/h2-5H,6-11H2,1H3,(H,20,21,26)
• InChIKey: CLFUFVYBFLLGBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-3-oxopropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 4-(3-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-3-oxopropyl)-2H-1,4-benzoxazin-3-one
• Synonyms: 2-methyl-7-[3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.222164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.939317
• LogD (pH = 7.4): -0.94498765
• Log P: -0.939241
• Molar Refractivity: 97.4173 cm^3
• Polarizability: 36.92237 Å^3
• Polar Surface Area: 91.31 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: 1.05
• LOG S: -2.78
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 3