2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanamide

• ChemBase ID: 383100
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCc1oc(nn1)c1ccccc1)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3S/c1-10-8-13(23)20-17(19-10)26-11(2)15(24)18-9-14-21-22-16(25-14)12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,18,24)(H,19,20,23)
• InChIKey: QJDOWGGIPVPRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• IUPAC Traditional name: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• Synonyms: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.695575
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0226605
• LogD (pH = 7.4): 1.0039557
• Log P: 1.0229061
• Molar Refractivity: 110.4999 cm^3
• Polarizability: 37.594257 Å^3
• Polar Surface Area: 109.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.86
• LOG S: -2.64
• Polar Surface Area: 113.77 Å^2
• Rotatable Bonds: 6