N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 580465
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: c12C(C(=O)NCCCSCc3occc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCSCc1ccco1
• InChI: InChI=1S/C15H20N4O2S/c20-15(14-13-12(4-6-16-14)18-10-19-13)17-5-2-8-22-9-11-3-1-7-21-11/h1,3,7,10,14,16H,2,4-6,8-9H2,(H,17,20)(H,18,19)
• InChIKey: ULBUGDYNKOQFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-{3-[(2-furylmethyl)thio]propyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.68
• LOG S: -2.27
• Polar Surface Area: 82.95 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 3
• LogD (pH = 5.5): -1.0693463
• LogD (pH = 7.4): 0.07011529
• Log P: 0.17010683
• Molar Refractivity: 86.7791 cm^3
• Polarizability: 33.340626 Å^3
• Polar Surface Area: 82.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.883369
• H Acceptors: 3