5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-[2-(pyrazin-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 357703
• Molecular Formular: C25H26N6O3
• Molecular Mass: 458.51234
• Monoisotopic Mass: 458.20663872
• SMILES: c1(n(c2c(C(=O)NCCc3nccnc3)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C25H26N6O3/c1-4-31-23-21(25(33)28-9-8-18-15-26-10-11-27-18)13-19(29-16(2)32)14-22(23)30-24(31)17-6-5-7-20(12-17)34-3/h5-7,10-15H,4,8-9H2,1-3H3,(H,28,33)(H,29,32)
• InChIKey: DUCSJWDCHZTRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-[2-(pyrazin-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N-[2-(pyrazin-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(acetylamino)-1-ethyl-2-(3-methoxyphenyl)-N-[2-(2-pyrazinyl)ethyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.553056
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6065528
• LogD (pH = 7.4): 1.626466
• Log P: 1.6267266
• Molar Refractivity: 139.4927 cm^3
• Polarizability: 50.22963 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.78
• LOG S: -6.11
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 6