3-fluoro-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 566056
• Molecular Formular: C16H16FN5OS
• Molecular Mass: 345.3945432
• Monoisotopic Mass: 345.10595938
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H16FN5OS/c17-14-13(20-12-5-1-2-8-22(12)14)15(23)18-9-11-10-24-16(19-11)21-6-3-4-7-21/h1-2,5,8,10H,3-4,6-7,9H2,(H,18,23)
• InChIKey: DVPAQHJJZKIJGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: 3-fluoro-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 3-fluoro-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.395577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.913559
• LogD (pH = 7.4): 1.9139668
• Log P: 1.9140114
• Molar Refractivity: 90.4521 cm^3
• Polarizability: 32.88468 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.48
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4