4-[7-(3-methylfuran-2-carbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase ID: 722276
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)c1c(cco1)C)CC2
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc2CN(CCc2c(=O)[nH]1)C(=O)c1occc1C
• InChI: InChI=1S/C20H18N4O4/c1-11-7-9-28-16(11)20(27)24-8-6-14-15(10-24)22-18(23-19(14)26)13-4-2-12(3-5-13)17(21)25/h2-5,7,9H,6,8,10H2,1H3,(H2,21,25)(H,22,23,26)
• InChIKey: SGRARYUYKLMFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(3-methylfuran-2-carbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC Traditional name: 4-[7-(3-methylfuran-2-carbonyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• Synonyms: 4-[7-(3-methyl-2-furoyl)-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: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6362707
• LogD (pH = 7.4): 0.62678796
• Log P: 0.6363945
• Molar Refractivity: 103.1875 cm^3
• Polarizability: 37.41224 Å^3
• Polar Surface Area: 118.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -3.27
• Polar Surface Area: 122.29 Å^2
• Rotatable Bonds: 3