1,3-dimethyl-5-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 866040
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c1(=O)n(c2c(n1C)ccc(Cn1c(c3c(nc[nH]3)C)ncc1)c2)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H18N6O/c1-11-15(20-10-19-11)16-18-6-7-23(16)9-12-4-5-13-14(8-12)22(3)17(24)21(13)2/h4-8,10H,9H2,1-3H3,(H,19,20)
• InChIKey: RKNOKECJOHIZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1,3-dimethyl-5-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-1,3-benzodiazol-2-one
• Synonyms: 1,3-dimethyl-5-[(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)methyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4644412
• LogD (pH = 7.4): 1.0091568
• Log P: 1.0227588
• Molar Refractivity: 101.2161 cm^3
• Polarizability: 34.453148 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -2.87
• Polar Surface Area: 73.43 Å^2
• Rotatable Bonds: 3