N-[3-(cyclohexylsulfanyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 711704
• Molecular Formular: C16H26N4OS
• Molecular Mass: 322.46884
• Monoisotopic Mass: 322.18273247
• SMILES: c12C(C(=O)NCCCSC3CCCCC3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCSC1CCCCC1
• InChI: InChI=1S/C16H26N4OS/c21-16(15-14-13(7-9-17-15)19-11-20-14)18-8-4-10-22-12-5-2-1-3-6-12/h11-12,15,17H,1-10H2,(H,18,21)(H,19,20)
• InChIKey: PDHVDSKBPCEYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexylsulfanyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(cyclohexylsulfanyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-[3-(cyclohexylthio)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.887619
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.002666009
• LogD (pH = 7.4): 1.1367956
• Log P: 1.2367871
• Molar Refractivity: 90.685 cm^3
• Polarizability: 35.34173 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.55
• LOG S: -2.02
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6