N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 463551
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: C(=O)(NC(C(=O)NCc1c(c(c(cn1)C)O)C)(C)C)c1sccc1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C17H21N3O3S/c1-10-8-18-12(11(2)14(10)21)9-19-16(23)17(3,4)20-15(22)13-6-5-7-24-13/h5-8H,9H2,1-4H3,(H,18,21)(H,19,23)(H,20,22)
• InChIKey: JZOWKFITSSVNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(2-{[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.789879
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1651723
• LogD (pH = 7.4): 2.1680272
• Log P: 2.1682405
• Molar Refractivity: 92.9305 cm^3
• Polarizability: 35.126644 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.98
• LOG S: -3.42
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 5