3-(6-methoxypyrimidin-4-yl)-4H-chromen-4-one

• ChemBase ID: 782912
• Molecular Formular: C14H10N2O3
• Molecular Mass: 254.2408
• Monoisotopic Mass: 254.06914219
• SMILES: c1(c(=O)c2c(oc1)cccc2)c1cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C14H10N2O3/c1-18-13-6-11(15-8-16-13)10-7-19-12-5-3-2-4-9(12)14(10)17/h2-8H,1H3
• InChIKey: FWWNNUDGDXVACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxypyrimidin-4-yl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(6-methoxypyrimidin-4-yl)chromen-4-one
• Synonyms: 3-(6-methoxypyrimidin-4-yl)-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2366807
• LogD (pH = 7.4): 2.2366943
• Log P: 2.2366946
• Molar Refractivity: 68.8092 cm^3
• Polarizability: 26.016413 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.69
• LOG S: -2.5
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 2