5-acetamido-2-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 325991
• Molecular Formular: C25H30N6O3
• Molecular Mass: 462.5441
• Monoisotopic Mass: 462.23793885
• SMILES: n1(c2c(C(=O)NCCCN3C(=O)CCC3)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: CCc1nc2c(n1Cc1cccnc1)c(cc(c2)NC(=O)C)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C25H30N6O3/c1-3-22-29-21-14-19(28-17(2)32)13-20(24(21)31(22)16-18-7-4-9-26-15-18)25(34)27-10-6-12-30-11-5-8-23(30)33/h4,7,9,13-15H,3,5-6,8,10-12,16H2,1-2H3,(H,27,34)(H,28,32)
• InChIKey: OQJBGDKARBOPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-2-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-acetamido-2-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(pyridin-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(acetylamino)-2-ethyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1-(3-pyridinylmethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.556121
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31220636
• LogD (pH = 7.4): 0.652574
• Log P: 0.6581096
• Molar Refractivity: 130.2776 cm^3
• Polarizability: 49.79654 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.71
• LOG S: -4.72
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 8