N-[3-(benzylsulfanyl)propyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 523135
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: C(=O)(c1cc(ncc1)NC)NCCCSCc1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCCSCc1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-18-16-12-15(8-10-19-16)17(21)20-9-5-11-22-13-14-6-3-2-4-7-14/h2-4,6-8,10,12H,5,9,11,13H2,1H3,(H,18,19)(H,20,21)
• InChIKey: UXJDZVKNVYZORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(benzylsulfanyl)propyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(benzylsulfanyl)propyl]-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-[3-(benzylthio)propyl]-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.33921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4285727
• LogD (pH = 7.4): 2.5246716
• Log P: 2.526057
• Molar Refractivity: 94.8826 cm^3
• Polarizability: 35.266354 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.09
• LOG S: -4.14
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 8