7-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 489923
• Molecular Formular: C17H14N6O3
• Molecular Mass: 350.33146
• Monoisotopic Mass: 350.11273834
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1ncc(nc1)O)CC2
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C17H14N6O3/c24-14-8-19-12(7-20-14)17(26)23-5-3-11-13(9-23)21-15(22-16(11)25)10-2-1-4-18-6-10/h1-2,4,6-8H,3,5,9H2,(H,20,24)(H,21,22,25)
• InChIKey: HYRYGLACIDXIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[(5-hydroxypyrazin-2-yl)carbonyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.878443
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.76606524
• LogD (pH = 7.4): -0.7770459
• Log P: -0.7641886
• Molar Refractivity: 92.1287 cm^3
• Polarizability: 33.89315 Å^3
• Polar Surface Area: 120.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.83
• LOG S: -2.36
• Polar Surface Area: 124.96 Å^2
• Rotatable Bonds: 2