4-methyl-4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 715194
• Molecular Formular: C10H17N3S
• Molecular Mass: 211.32708
• Monoisotopic Mass: 211.11431856
• SMILES: c12nc[nH]c1CCNC2(CCSC)C
• Canonical SMILES: CC1(CCSC)NCCc2c1nc[nH]2
• InChI: InChI=1S/C10H17N3S/c1-10(4-6-14-2)9-8(3-5-13-10)11-7-12-9/h7,13H,3-6H2,1-2H3,(H,11,12)
• InChIKey: CBXDTOMJRUPCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-methyl-4-[2-(methylsulfanyl)ethyl]-1H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-methyl-4-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.96446
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.549704
• LogD (pH = 7.4): 0.009251441
• Log P: 0.8787432
• Molar Refractivity: 61.332 cm^3
• Polarizability: 23.807648 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.76
• LOG S: -0.39
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3