N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-hydroxypropanamide

• ChemBase ID: 372909
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C(O)C)cccn1
• Canonical SMILES: O=C(C(O)C)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C17H21N3O2/c1-13(21)17(22)19-11-15-9-6-10-18-16(15)20(2)12-14-7-4-3-5-8-14/h3-10,13,21H,11-12H2,1-2H3,(H,19,22)
• InChIKey: YEYHKMPQAZDCET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-hydroxypropanamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-hydroxypropanamide
• Synonyms: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-hydroxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.368899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1900986
• LogD (pH = 7.4): 1.8549963
• Log P: 1.8786792
• Molar Refractivity: 87.3691 cm^3
• Polarizability: 33.032497 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -3.07
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6