3-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}-1,2-dihydropyridin-2-one

• ChemBase ID: 672838
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)c1c(=O)[nH]ccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCNC2)c1ccc[nH]c1=O
• InChI: InChI=1S/C12H12N4O2/c17-11-8(2-1-4-14-11)10-15-9-6-13-5-3-7(9)12(18)16-10/h1-2,4,13H,3,5-6H2,(H,14,17)(H,15,16,18)
• InChIKey: FYUXDWNLUZSILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9348135
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.9109526
• LogD (pH = 7.4): -2.201821
• Log P: -1.679542
• Molar Refractivity: 67.246 cm^3
• Polarizability: 24.624407 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.24
• LOG S: -2.09
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 1