N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase ID: 439051
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: C(=O)(c1c(nccc1)SC)N(Cc1nc(no1)C)C
• Canonical SMILES: CSc1ncccc1C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C12H14N4O2S/c1-8-14-10(18-15-8)7-16(2)12(17)9-5-4-6-13-11(9)19-3/h4-6H,7H2,1-3H3
• InChIKey: UDJKMKKUSBTUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfanyl)pyridine-3-carboxamide
• Synonyms: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylthio)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4966254
• LogD (pH = 7.4): 1.4968998
• Log P: 1.4969034
• Molar Refractivity: 75.0254 cm^3
• Polarizability: 27.380432 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.15
• LOG S: -2.67
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4