2-{3-[2-(methylsulfanyl)pyrimidin-4-yl]phenoxy}propanamide

• ChemBase ID: 845631
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: n1c(nccc1c1cc(OC(C(=O)N)C)ccc1)SC
• Canonical SMILES: CSc1nccc(n1)c1cccc(c1)OC(C(=O)N)C
• InChI: InChI=1S/C14H15N3O2S/c1-9(13(15)18)19-11-5-3-4-10(8-11)12-6-7-16-14(17-12)20-2/h3-9H,1-2H3,(H2,15,18)
• InChIKey: LEHCXCHEOYGZMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(methylsulfanyl)pyrimidin-4-yl]phenoxy}propanamide
• IUPAC Traditional name: 2-{3-[2-(methylsulfanyl)pyrimidin-4-yl]phenoxy}propanamide
• Synonyms: 2-{3-[2-(methylthio)pyrimidin-4-yl]phenoxy}propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.84
• LOG S: -2.88
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 79.0553 cm^3
• Polarizability: 31.813547 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.059753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4716635
• LogD (pH = 7.4): 2.4719443
• Log P: 2.471948