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

• ChemBase ID: 583967
• Molecular Formular: C26H24N6O2
• Molecular Mass: 452.50776
• Monoisotopic Mass: 452.19607404
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCc3[nH]c4c(c3)cccc4)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H24N6O2/c1-17(33)30-24-14-19(26(34)28-15-21-12-18-6-2-3-8-22(18)31-21)13-23-25(24)32(16-29-23)11-9-20-7-4-5-10-27-20/h2-8,10,12-14,16,31H,9,11,15H2,1H3,(H,28,34)(H,30,33)
• InChIKey: QDCYZWGMABYSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-acetamido-N-(1H-indol-2-ylmethyl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 7-acetamido-N-(1H-indol-2-ylmethyl)-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 7-(acetylamino)-N-(1H-indol-2-ylmethyl)-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444179
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0370781
• LogD (pH = 7.4): 2.358344
• Log P: 2.3637283
• Molar Refractivity: 130.9128 cm^3
• Polarizability: 51.235584 Å^3
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.06
• LOG S: -6.65
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 7