5-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1,2-oxazole-4-sulfonamide

• ChemBase ID: 328463
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: S(=O)(=O)(c1c(onc1)C)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NS(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C16H17N5O3S/c1-10-14(8-18-16(20-10)13-4-6-17-7-5-13)11(2)21-25(22,23)15-9-19-24-12(15)3/h4-9,11,21H,1-3H3
• InChIKey: FAMHEPYIPLDVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1,2-oxazole-4-sulfonamide
• IUPAC Traditional name: 5-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1,2-oxazole-4-sulfonamide
• Synonyms: 5-methyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]isoxazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.39263
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0238236
• LogD (pH = 7.4): 0.98874104
• Log P: 1.0270556
• Molar Refractivity: 103.2457 cm^3
• Polarizability: 36.03649 Å^3
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.71
• LOG S: -2.43
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 4