N-(1H-1,3-benzodiazol-2-yl)-2-{[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino}acetamide

• ChemBase ID: 794322
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(Cc1nccn1C)CC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H22N6O/c1-3-9-23(11-15-18-8-10-22(15)2)12-16(24)21-17-19-13-6-4-5-7-14(13)20-17/h4-8,10H,3,9,11-12H2,1-2H3,(H2,19,20,21,24)
• InChIKey: IGCJAJVNGSPSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{[(1-methylimidazol-2-yl)methyl](propyl)amino}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-[[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.553018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1098918
• LogD (pH = 7.4): 1.8241545
• Log P: 1.8551388
• Molar Refractivity: 93.7975 cm^3
• Polarizability: 36.59073 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.19
• LOG S: -3.45
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7