2,6-dimethoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyridine-3-carboxamide

• ChemBase ID: 569758
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C14H18N4O3S/c1-18-8-6-16-14(18)22-9-7-15-12(19)10-4-5-11(20-2)17-13(10)21-3/h4-6,8H,7,9H2,1-3H3,(H,15,19)
• InChIKey: RDCWJACIXUXUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dimethoxy-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyridine-3-carboxamide
• Synonyms: 2,6-dimethoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.322214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4855275
• LogD (pH = 7.4): 1.6602839
• Log P: 1.6631709
• Molar Refractivity: 85.8055 cm^3
• Polarizability: 32.28652 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -3.59
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7