4-{7-[2-(furan-2-yl)-2-oxoacetyl]-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase ID: 828438
• Molecular Formular: C20H16N4O5
• Molecular Mass: 392.36484
• Monoisotopic Mass: 392.11206963
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)C(=O)c1occc1)CC2
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H16N4O5/c21-17(26)11-3-5-12(6-4-11)18-22-14-10-24(8-7-13(14)19(27)23-18)20(28)16(25)15-2-1-9-29-15/h1-6,9H,7-8,10H2,(H2,21,26)(H,22,23,27)
• InChIKey: IZYMDRXQIOQKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-[2-(furan-2-yl)-2-oxoacetyl]-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• IUPAC Traditional name: 4-{7-[2-(furan-2-yl)-2-oxoacetyl]-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• Synonyms: 4-{7-[2-furyl(oxo)acetyl]-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.996564
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.01749175
• LogD (pH = 7.4): -0.026974684
• Log P: -0.01736816
• Molar Refractivity: 103.0878 cm^3
• Polarizability: 37.79731 Å^3
• Polar Surface Area: 135.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.17
• LOG S: -3.23
• Polar Surface Area: 139.36 Å^2
• Rotatable Bonds: 4