7-(oxane-4-carbonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 598077
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C1CCOCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C19H21N3O3/c23-18-15-6-9-22(19(24)14-7-10-25-11-8-14)12-16(15)20-17(21-18)13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,20,21,23)
• InChIKey: PZTYOSZZXQGQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(oxane-4-carbonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(oxane-4-carbonyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-phenyl-7-(tetrahydro-2H-pyran-4-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7787929
• LogD (pH = 7.4): 0.76951545
• Log P: 0.7789175
• Molar Refractivity: 94.7572 cm^3
• Polarizability: 35.67846 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.05
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 2