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

• ChemBase ID: 585880
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: c12C(c3sc(nc3)c3cc(OC)ccc3)NCCc2[nH]cn1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H16N4OS/c1-21-11-4-2-3-10(7-11)16-18-8-13(22-16)15-14-12(5-6-17-15)19-9-20-14/h2-4,7-9,15,17H,5-6H2,1H3,(H,19,20)
• InChIKey: QBYGQUWNTVHBME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.933233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5071874
• LogD (pH = 7.4): 1.7010679
• Log P: 1.8205453
• Molar Refractivity: 95.9513 cm^3
• Polarizability: 33.543785 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -1.7
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 3