3-{5-[4-(methylsulfanyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase ID: 331467
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1ccc(SC)cc1)C2
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H18N4OS/c1-25-15-6-4-13(5-7-15)19(24)23-10-8-16-17(12-23)22-18(21-16)14-3-2-9-20-11-14/h2-7,9,11H,8,10,12H2,1H3,(H,21,22)
• InChIKey: XCBOWLQUACHWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[4-(methylsulfanyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• IUPAC Traditional name: 3-{5-[4-(methylsulfanyl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• Synonyms: 5-[4-(methylthio)benzoyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.44976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.956264
• LogD (pH = 7.4): 2.1225915
• Log P: 2.1252162
• Molar Refractivity: 110.9761 cm^3
• Polarizability: 38.615837 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -3.26
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3