5-(2-methoxyacetamido)-N-[(5-methylpyrazin-2-yl)methyl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 587218
• Molecular Formular: C25H26N6O3
• Molecular Mass: 458.51234
• Monoisotopic Mass: 458.20663872
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1cnc(cn1)C)CCc1ccccc1
• InChI: InChI=1S/C25H26N6O3/c1-17-12-27-20(13-26-17)14-28-25(33)21-10-19(30-23(32)15-34-2)11-22-24(21)31(16-29-22)9-8-18-6-4-3-5-7-18/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,28,33)(H,30,32)
• InChIKey: OOPKQLZSPVLTKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyacetamido)-N-[(5-methylpyrazin-2-yl)methyl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-(2-methoxyacetamido)-N-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(methoxyacetyl)amino]-N-[(5-methyl-2-pyrazinyl)methyl]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370649
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0665722
• LogD (pH = 7.4): 1.1352147
• Log P: 1.1361899
• Molar Refractivity: 128.8924 cm^3
• Polarizability: 49.421356 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.26
• LOG S: -5.48
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 8