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

• ChemBase ID: 738389
• Molecular Formular: C16H16N4S
• Molecular Mass: 296.39004
• Monoisotopic Mass: 296.10956753
• SMILES: c12C(c3sc(nc3)c3c(C)cccc3)NCCc2[nH]cn1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H16N4S/c1-10-4-2-3-5-11(10)16-18-8-13(21-16)15-14-12(6-7-17-15)19-9-20-14/h2-5,8-9,15,17H,6-7H2,1H3,(H,19,20)
• InChIKey: RFOMCAUKVAOMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.62
• LOG S: -1.74
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 94.5293 cm^3
• Polarizability: 32.79034 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.933233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.171912
• LogD (pH = 7.4): 2.3707151
• Log P: 2.491638