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

• ChemBase ID: 861504
• Molecular Formular: C17H14N4O3
• Molecular Mass: 322.31806
• Monoisotopic Mass: 322.10659033
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1occc1)CC2
• Canonical SMILES: O=C(c1ccco1)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C17H14N4O3/c22-16-12-5-8-21(17(23)14-2-1-9-24-14)10-13(12)19-15(20-16)11-3-6-18-7-4-11/h1-4,6-7,9H,5,8,10H2,(H,19,20,22)
• InChIKey: LSHOQRFREIJJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04973362
• LogD (pH = 7.4): 0.044942178
• Log P: 0.05466036
• Molar Refractivity: 86.911 cm^3
• Polarizability: 31.900118 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.45
• LOG S: -2.48
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 2