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

• ChemBase ID: 854059
• Molecular Formular: C16H15ClFN5OS
• Molecular Mass: 379.8396032
• Monoisotopic Mass: 379.06698703
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H15ClFN5OS/c17-10-3-4-12-21-13(14(18)23(12)8-10)15(24)19-7-11-9-25-16(20-11)22-5-1-2-6-22/h3-4,8-9H,1-2,5-7H2,(H,19,24)
• InChIKey: QFNXZDKVUZJBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-fluoro-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: 6-chloro-3-fluoro-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 6-chloro-3-fluoro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.38909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.517608
• LogD (pH = 7.4): 2.5180109
• Log P: 2.518056
• Molar Refractivity: 95.2569 cm^3
• Polarizability: 34.83906 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: 1.54
• LOG S: -3.28
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4