3-(2-amino-6-methylpyrimidin-4-yl)-4H-chromen-4-one

• ChemBase ID: 854550
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c1(c(=O)c2c(oc1)cccc2)c1nc(nc(c1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C14H11N3O2/c1-8-6-11(17-14(15)16-8)10-7-19-12-5-3-2-4-9(12)13(10)18/h2-7H,1H3,(H2,15,16,17)
• InChIKey: MFBKQOSOKUHMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-6-methylpyrimidin-4-yl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-amino-6-methylpyrimidin-4-yl)chromen-4-one
• Synonyms: 3-(2-amino-6-methylpyrimidin-4-yl)-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.534725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7772355
• LogD (pH = 7.4): 1.7810892
• Log P: 1.7811385
• Molar Refractivity: 71.2704 cm^3
• Polarizability: 26.392155 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.11
• Polar Surface Area: 82.01 Å^2
• Rotatable Bonds: 1