3-(pyrimidin-5-yl)-4H-chromen-4-one

• ChemBase ID: 547959
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: c1(c(=O)c2c(oc1)cccc2)c1cncnc1
• Canonical SMILES: O=c1c(coc2c1cccc2)c1cncnc1
• InChI: InChI=1S/C13H8N2O2/c16-13-10-3-1-2-4-12(10)17-7-11(13)9-5-14-8-15-6-9/h1-8H
• InChIKey: YTWZPHWBJLADBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-5-yl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(pyrimidin-5-yl)chromen-4-one
• Synonyms: 3-pyrimidin-5-yl-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4140486
• LogD (pH = 7.4): 1.4140579
• Log P: 1.414058
• Molar Refractivity: 62.4045 cm^3
• Polarizability: 23.481195 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.54
• LOG S: -1.3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 1