methyl 3-(2-methylpropyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase ID: 321831
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1nccs1)CC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1nccs1)c(=O)n2CC(C)C
• InChI: InChI=1S/C16H18N4O3S/c1-10(2)8-20-14-12(6-11(7-18-14)15(21)23-3)19(16(20)22)9-13-17-4-5-24-13/h4-7,10H,8-9H2,1-3H3
• InChIKey: DEMHKVGQAOLFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methylpropyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 3-(2-methylpropyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylate
• Synonyms: methyl 3-isobutyl-2-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3145146
• LogD (pH = 7.4): 2.316382
• Log P: 2.3164058
• Molar Refractivity: 89.3007 cm^3
• Polarizability: 33.954052 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.08
• LOG S: -3.5
• Polar Surface Area: 79.01 Å^2
• Rotatable Bonds: 6