2-[(2-methylphenyl)sulfanyl]-N-[1-(pyrimidin-4-yl)ethyl]acetamide

• ChemBase ID: 451040
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: N(C(=O)CSc1c(C)cccc1)C(c1ncncc1)C
• Canonical SMILES: O=C(NC(c1ccncn1)C)CSc1ccccc1C
• InChI: InChI=1S/C15H17N3OS/c1-11-5-3-4-6-14(11)20-9-15(19)18-12(2)13-7-8-16-10-17-13/h3-8,10,12H,9H2,1-2H3,(H,18,19)
• InChIKey: AIWCHRDCFISKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylphenyl)sulfanyl]-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(2-methylphenyl)sulfanyl]-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• Synonyms: 2-[(2-methylphenyl)thio]-N-[1-(4-pyrimidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.085114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1494439
• LogD (pH = 7.4): 2.149465
• Log P: 2.149466
• Molar Refractivity: 82.0578 cm^3
• Polarizability: 31.512798 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -3.29
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5