3-pentanamido-N-{3-[(pyridin-3-yl)amino]propyl}benzamide

• ChemBase ID: 414324
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(c1cc(NC(=O)CCCC)ccc1)NCCCNc1cnccc1
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-2-3-10-19(25)24-17-8-4-7-16(14-17)20(26)23-13-6-12-22-18-9-5-11-21-15-18/h4-5,7-9,11,14-15,22H,2-3,6,10,12-13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: RPNFGXNYYBWQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-pentanamido-N-{3-[(pyridin-3-yl)amino]propyl}benzamide
• IUPAC Traditional name: 3-pentanamido-N-[3-(pyridin-3-ylamino)propyl]benzamide
• Synonyms: 3-(pentanoylamino)-N-[3-(pyridin-3-ylamino)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.772947
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6825333
• LogD (pH = 7.4): 1.985343
• Log P: 1.991732
• Molar Refractivity: 105.7163 cm^3
• Polarizability: 38.92399 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.28
• LOG S: -4.59
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 10