2-[2-methyl-4-(pyrimidin-5-yl)phenoxy]acetamide

• ChemBase ID: 750075
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1(cc(c(OCC(=O)N)cc1)C)c1cncnc1
• Canonical SMILES: NC(=O)COc1ccc(cc1C)c1cncnc1
• InChI: InChI=1S/C13H13N3O2/c1-9-4-10(11-5-15-8-16-6-11)2-3-12(9)18-7-13(14)17/h2-6,8H,7H2,1H3,(H2,14,17)
• InChIKey: LQKOINPNFBWJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methyl-4-(pyrimidin-5-yl)phenoxy]acetamide
• IUPAC Traditional name: 2-[2-methyl-4-(pyrimidin-5-yl)phenoxy]acetamide
• Synonyms: 2-(2-methyl-4-pyrimidin-5-ylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.403307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7237265
• LogD (pH = 7.4): 0.7237513
• Log P: 0.72375166
• Molar Refractivity: 67.2697 cm^3
• Polarizability: 26.817366 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: 0.61
• LOG S: -1.5
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4