6-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 616508
• Molecular Formular: C19H20N6O3S
• Molecular Mass: 412.4655
• Monoisotopic Mass: 412.13175953
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN(Cc1nocc1)C)cc(s2)C
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C)Cc1nocc1
• InChI: InChI=1S/C19H20N6O3S/c1-12-8-25-11-15(22-19(25)29-12)7-20-17(26)16-4-3-13(21-18(16)27)9-24(2)10-14-5-6-28-23-14/h3-6,8,11H,7,9-10H2,1-2H3,(H,20,26)(H,21,27)
• InChIKey: JBBYAEUNQVRIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-{[(isoxazol-3-ylmethyl)(methyl)amino]methyl}-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.166319
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.10832949
• LogD (pH = 7.4): 0.3174912
• Log P: 0.32704887
• Molar Refractivity: 122.0616 cm^3
• Polarizability: 40.544262 Å^3
• Polar Surface Area: 104.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.24
• LOG S: -3.72
• Polar Surface Area: 108.53 Å^2
• Rotatable Bonds: 7