2-(1H-imidazol-2-yl)-N-[3-(methylamino)propyl]benzamide

• ChemBase ID: 377806
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c1(c2c(C(=O)NCCCNC)cccc2)ncc[nH]1
• Canonical SMILES: CNCCCNC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C14H18N4O/c1-15-7-4-8-18-14(19)12-6-3-2-5-11(12)13-16-9-10-17-13/h2-3,5-6,9-10,15H,4,7-8H2,1H3,(H,16,17)(H,18,19)
• InChIKey: CUJIKHNHCVWIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-[3-(methylamino)propyl]benzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-[3-(methylamino)propyl]benzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-[3-(methylamino)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.359263
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.1461484
• LogD (pH = 7.4): -2.0861938
• Log P: 0.6494187
• Molar Refractivity: 85.6793 cm^3
• Polarizability: 29.137686 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.15
• LOG S: -2.27
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6