2-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)benzonitrile

• ChemBase ID: 519374
• Molecular Formular: C17H20N4S
• Molecular Mass: 312.4325
• Monoisotopic Mass: 312.14086766
• SMILES: c12C(N(Cc3c(C#N)cccc3)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1ccccc1C#N
• InChI: InChI=1S/C17H20N4S/c1-22-9-7-16-17-15(19-12-20-17)6-8-21(16)11-14-5-3-2-4-13(14)10-18/h2-5,12,16H,6-9,11H2,1H3,(H,19,20)
• InChIKey: FTEHHIAAYWUWRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.999977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4277163
• LogD (pH = 7.4): 2.3280196
• Log P: 2.4095945
• Molar Refractivity: 92.2476 cm^3
• Polarizability: 35.235874 Å^3
• Polar Surface Area: 55.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -3.04
• Polar Surface Area: 55.71 Å^2
• Rotatable Bonds: 5