7-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 754460
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)CCc1nc3c(nc1O)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H17N5O3/c24-16(23-8-7-11-15(9-23)19-10-20-17(11)25)6-5-14-18(26)22-13-4-2-1-3-12(13)21-14/h1-4,10H,5-9H2,(H,22,26)(H,19,20,25)
• InChIKey: RQTIECNKPHDWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[3-(3-hydroxy-2-quinoxalinyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.355982
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.22451434
• LogD (pH = 7.4): 0.22034436
• Log P: 0.22458777
• Molar Refractivity: 93.4314 cm^3
• Polarizability: 36.535126 Å^3
• Polar Surface Area: 107.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.98
• LOG S: -2.6
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 3