N-[(4-acetamidophenyl)methyl]-2-{[(2-methylpyridin-4-yl)methyl]amino}acetamide

• ChemBase ID: 413350
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(Nc1ccc(CNC(=O)CNCc2cc(ncc2)C)cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)NC(=O)C)CNCc1ccnc(c1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-9-16(7-8-20-13)10-19-12-18(24)21-11-15-3-5-17(6-4-15)22-14(2)23/h3-9,19H,10-12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: ILJROCOYGIDIRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-acetamidophenyl)methyl]-2-{[(2-methylpyridin-4-yl)methyl]amino}acetamide
• IUPAC Traditional name: N-[(4-acetamidophenyl)methyl]-2-{[(2-methylpyridin-4-yl)methyl]amino}acetamide
• Synonyms: N-[4-(acetylamino)benzyl]-2-{[(2-methylpyridin-4-yl)methyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.283253
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.100284
• LogD (pH = 7.4): -0.36506584
• Log P: 0.30219263
• Molar Refractivity: 94.0197 cm^3
• Polarizability: 35.76109 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.52
• LOG S: -0.72
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 7