4-{imidazo[1,2-a]pyridine-2-carbonyl}-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 323871
• Molecular Formular: C24H24N6O3S
• Molecular Mass: 476.55076
• Monoisotopic Mass: 476.16305966
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CC(=O)N(Cc2nc(sc2)C)CC(C1)OCc1ncccc1
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C24H24N6O3S/c1-17-26-19(16-34-17)10-29-11-20(33-15-18-6-2-4-8-25-18)12-30(14-23(29)31)24(32)21-13-28-9-5-3-7-22(28)27-21/h2-9,13,16,20H,10-12,14-15H2,1H3
• InChIKey: LSYWGYYKCYCPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{imidazo[1,2-a]pyridine-2-carbonyl}-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-{imidazo[1,2-a]pyridine-2-carbonyl}-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.370377
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5655344
• LogD (pH = 7.4): 0.5789543
• Log P: 0.5791267
• Molar Refractivity: 126.5541 cm^3
• Polarizability: 48.071396 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.74
• LOG S: -3.85
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6