2-chloro-5-acetamido-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide

• ChemBase ID: 439097
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)Nc1cnc2n1CCCC2)Cl
• InChI: InChI=1S/C16H17ClN4O2/c1-10(22)19-11-5-6-13(17)12(8-11)16(23)20-15-9-18-14-4-2-3-7-21(14)15/h5-6,8-9H,2-4,7H2,1H3,(H,19,22)(H,20,23)
• InChIKey: ZVHLJCGRGHYEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.648803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2312403
• LogD (pH = 7.4): 1.8674302
• Log P: 1.8960191
• Molar Refractivity: 90.3011 cm^3
• Polarizability: 33.049564 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.57
• LOG S: -2.97
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3