2-(2-chlorophenyl)-3-methyl-N-[3-(methylsulfanyl)propyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 764160
• Molecular Formular: C18H19ClN4OS
• Molecular Mass: 374.88766
• Monoisotopic Mass: 374.09680993
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCCSC)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CSCCCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4OS/c1-23-16(13-6-3-4-7-14(13)19)22-15-10-12(11-21-17(15)23)18(24)20-8-5-9-25-2/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,20,24)
• InChIKey: CLKCFHCVMKBOBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-3-methyl-N-[3-(methylsulfanyl)propyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-(2-chlorophenyl)-3-methyl-N-[3-(methylsulfanyl)propyl]imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-(2-chlorophenyl)-3-methyl-N-[3-(methylthio)propyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3442795
• LogD (pH = 7.4): 3.3443365
• Log P: 3.3443372
• Molar Refractivity: 113.3797 cm^3
• Polarizability: 40.257404 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -4.87
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6