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

• ChemBase ID: 583385
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCCc1nc(on1)C1CCC1)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H21N5O3S/c1-9-8-13(22)20-16(18-9)25-10(2)14(23)17-7-6-12-19-15(24-21-12)11-4-3-5-11/h8,10-11H,3-7H2,1-2H3,(H,17,23)(H,18,20,22)
• InChIKey: NTXHZFNZMWFWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.695647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9678037
• LogD (pH = 7.4): 1.9484992
• Log P: 1.9680568
• Molar Refractivity: 96.4128 cm^3
• Polarizability: 35.775394 Å^3
• Polar Surface Area: 109.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.87
• LOG S: -2.59
• Polar Surface Area: 113.77 Å^2
• Rotatable Bonds: 7