6-(dimethylamino)-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}pyridine-3-carboxamide

• ChemBase ID: 697066
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c1(C(=O)NCCCSCc2occc2)cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCCCSCc1ccco1
• InChI: InChI=1S/C16H21N3O2S/c1-19(2)15-7-6-13(11-18-15)16(20)17-8-4-10-22-12-14-5-3-9-21-14/h3,5-7,9,11H,4,8,10,12H2,1-2H3,(H,17,20)
• InChIKey: WOGCBDJVENZUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-(dimethylamino)-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}pyridine-3-carboxamide
• Synonyms: 6-(dimethylamino)-N-{3-[(2-furylmethyl)thio]propyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.627703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.962543
• LogD (pH = 7.4): 2.0641859
• Log P: 2.065662
• Molar Refractivity: 91.6623 cm^3
• Polarizability: 33.978848 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.05
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 8