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

• ChemBase ID: 359055
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1scnc1)CCC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1cncs1)c(=O)n2CCC(C)C
• InChI: InChI=1S/C17H20N4O3S/c1-11(2)4-5-20-15-14(6-12(7-19-15)16(22)24-3)21(17(20)23)9-13-8-18-10-25-13/h6-8,10-11H,4-5,9H2,1-3H3
• InChIKey: LQZRPIDTNHEHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-methylbutyl)-2-oxo-1-(1,3-thiazol-5-ylmethyl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 3-(3-methylbutyl)-2-oxo-1-(1,3-thiazol-5-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylate
• Synonyms: methyl 3-(3-methylbutyl)-2-oxo-1-(1,3-thiazol-5-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): 2.7422223
• LogD (pH = 7.4): 2.7422926
• Log P: 2.7422936
• Molar Refractivity: 94.4358 cm^3
• Polarizability: 35.78227 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.59
• LOG S: -3.19
• Polar Surface Area: 79.01 Å^2
• Rotatable Bonds: 7