N-[3-(1H-imidazol-1-yl)propyl]-5-methyl-2-(propylamino)benzamide

• ChemBase ID: 629234
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(C(=O)NCCCn2cncc2)c(ccc(c1)C)NCCC
• Canonical SMILES: CCCNc1ccc(cc1C(=O)NCCCn1cncc1)C
• InChI: InChI=1S/C17H24N4O/c1-3-7-19-16-6-5-14(2)12-15(16)17(22)20-8-4-10-21-11-9-18-13-21/h5-6,9,11-13,19H,3-4,7-8,10H2,1-2H3,(H,20,22)
• InChIKey: KINUPCQZNCXINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-5-methyl-2-(propylamino)benzamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-5-methyl-2-(propylamino)benzamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-5-methyl-2-(propylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9924601
• LogD (pH = 7.4): 2.4612541
• Log P: 2.5299788
• Molar Refractivity: 91.3466 cm^3
• Polarizability: 33.520245 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.92
• LOG S: -3.88
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 8