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

• ChemBase ID: 459654
• Molecular Formular: C24H30N6O3
• Molecular Mass: 450.5334
• Monoisotopic Mass: 450.23793885
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C24H30N6O3/c1-16-12-26-19(13-25-16)14-27-24(32)20-10-18(29-23(31)17-6-4-3-5-7-17)11-21-22(20)30(15-28-21)8-9-33-2/h10-13,15,17H,3-9,14H2,1-2H3,(H,27,32)(H,29,31)
• InChIKey: NGTLNDBPHIYNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.26263
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2941768
• LogD (pH = 7.4): 1.362734
• Log P: 1.3637038
• Molar Refractivity: 125.3171 cm^3
• Polarizability: 48.388912 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: 2.33
• LOG S: -6.0
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 7