2-(dimethylamino)-N-[5-({[3-(1H-imidazol-2-yl)propyl]carbamoyl}amino)-2-methylphenyl]acetamide

• ChemBase ID: 440313
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(NC(=O)CN(C)C)cc(NC(=O)NCCCc2ncc[nH]2)ccc1C
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)NCCCc1ncc[nH]1)C
• InChI: InChI=1S/C18H26N6O2/c1-13-6-7-14(11-15(13)23-17(25)12-24(2)3)22-18(26)21-8-4-5-16-19-9-10-20-16/h6-7,9-11H,4-5,8,12H2,1-3H3,(H,19,20)(H,23,25)(H2,21,22,26)
• InChIKey: NUPZIYHNQOSFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-[5-({[3-(1H-imidazol-2-yl)propyl]carbamoyl}amino)-2-methylphenyl]acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-[5-({[3-(1H-imidazol-2-yl)propyl]carbamoyl}amino)-2-methylphenyl]acetamide
• Synonyms: N~1~-{5-[({[3-(1H-imidazol-2-yl)propyl]amino}carbonyl)amino]-2-methylphenyl}-N~2~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.769406
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.5209494
• LogD (pH = 7.4): 0.6962767
• Log P: 0.9485605
• Molar Refractivity: 104.1764 cm^3
• Polarizability: 38.298775 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.21
• LOG S: -3.3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 8