1-benzyl-5-acetamido-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 457672
• Molecular Formular: C26H25N7O2
• Molecular Mass: 467.5224
• Monoisotopic Mass: 467.20697308
• SMILES: n1(c2c(C(=O)NCCc3nc4n(c3)cccn4)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1cn2c(n1)nccc2)Cc1ccccc1)C
• InChI: InChI=1S/C26H25N7O2/c1-17-29-23-14-21(30-18(2)34)13-22(24(23)33(17)15-19-7-4-3-5-8-19)25(35)27-11-9-20-16-32-12-6-10-28-26(32)31-20/h3-8,10,12-14,16H,9,11,15H2,1-2H3,(H,27,35)(H,30,34)
• InChIKey: UHTWDAFJCKQVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-acetamido-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 3-benzyl-6-acetamido-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-methyl-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(acetylamino)-1-benzyl-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-2-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.556089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2939286
• LogD (pH = 7.4): 1.515961
• Log P: 1.5197514
• Molar Refractivity: 135.278 cm^3
• Polarizability: 50.832558 Å^3
• Polar Surface Area: 106.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.36
• LOG S: -5.79
• Polar Surface Area: 106.21 Å^2
• Rotatable Bonds: 7