N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 508632
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCn1c(ncc1)CC)c2)N1CCOCC1
• Canonical SMILES: CCc1nccn1CCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C20H26N6O2/c1-3-18-21-6-8-25(18)9-7-22-19(27)15-4-5-17-16(14-15)23-20(24(17)2)26-10-12-28-13-11-26/h4-6,8,14H,3,7,9-13H2,1-2H3,(H,22,27)
• InChIKey: VRJCLXVWJDBABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2-ethylimidazol-1-yl)ethyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.652566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71176606
• LogD (pH = 7.4): 1.6644778
• Log P: 1.8618174
• Molar Refractivity: 107.8248 cm^3
• Polarizability: 41.400284 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.66
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6