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

• ChemBase ID: 658408
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1nc(sc1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1csc(n1)C)C
• InChI: InChI=1S/C16H18N4O3S/c1-9(2)6-20-14-13(4-11(5-17-14)15(21)22)19(16(20)23)7-12-8-24-10(3)18-12/h4-5,8-9H,6-7H2,1-3H3,(H,21,22)
• InChIKey: ACAWCMMCJAIZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4818175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32130262
• LogD (pH = 7.4): -1.1919819
• Log P: 1.4207319
• Molar Refractivity: 89.1231 cm^3
• Polarizability: 33.63281 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -3.92
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 5