N-(4-{2-[methyl(pyridin-2-ylmethyl)amino]acetamido}phenyl)pentanamide

• ChemBase ID: 756354
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(Nc1ccc(NC(=O)CCCC)cc1)CN(Cc1ncccc1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-4-8-19(25)22-16-9-11-17(12-10-16)23-20(26)15-24(2)14-18-7-5-6-13-21-18/h5-7,9-13H,3-4,8,14-15H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: SVECAPIAUJQNBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{2-[methyl(pyridin-2-ylmethyl)amino]acetamido}phenyl)pentanamide
• IUPAC Traditional name: N-(4-{2-[methyl(pyridin-2-ylmethyl)amino]acetamido}phenyl)pentanamide
• Synonyms: N-[4-({2-[methyl(pyridin-2-ylmethyl)amino]acetyl}amino)phenyl]pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.537916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0917177
• LogD (pH = 7.4): 2.5090618
• Log P: 2.5181108
• Molar Refractivity: 104.9754 cm^3
• Polarizability: 39.513073 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -2.31
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9