2-[2-(pyrimidin-5-yl)phenoxy]propanamide

• ChemBase ID: 863918
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1(OC(C(=O)N)C)c(c2cncnc2)cccc1
• Canonical SMILES: NC(=O)C(Oc1ccccc1c1cncnc1)C
• InChI: InChI=1S/C13H13N3O2/c1-9(13(14)17)18-12-5-3-2-4-11(12)10-6-15-8-16-7-10/h2-9H,1H3,(H2,14,17)
• InChIKey: SRLBDHFHDREYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyrimidin-5-yl)phenoxy]propanamide
• IUPAC Traditional name: 2-[2-(pyrimidin-5-yl)phenoxy]propanamide
• Synonyms: 2-(2-pyrimidin-5-ylphenoxy)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.297001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77907735
• LogD (pH = 7.4): 0.7790943
• Log P: 0.7790945
• Molar Refractivity: 66.7224 cm^3
• Polarizability: 26.900229 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.14
• LOG S: -2.17
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4