N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 396725
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C15H18N2O3S/c1-17-8-13(2-3-14(17)19)15(20)16-7-12(9-18)6-11-4-5-21-10-11/h2-5,8,10,12,18H,6-7,9H2,1H3,(H,16,20)
• InChIKey: UCZOTAVSJIKRFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-methyl-6-oxopyridine-3-carboxamide
• Synonyms: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.098232
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30032015
• LogD (pH = 7.4): 0.30032113
• Log P: 0.30032116
• Molar Refractivity: 83.036 cm^3
• Polarizability: 31.100145 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.09
• LOG S: -2.67
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6