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

• ChemBase ID: 522397
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)CNC)cccn1
• Canonical SMILES: CNCC(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C17H22N4O/c1-18-12-16(22)20-11-15-9-6-10-19-17(15)21(2)13-14-7-4-3-5-8-14/h3-10,18H,11-13H2,1-2H3,(H,20,22)
• InChIKey: KRUUGKRBVRDYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(methylamino)acetamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(methylamino)acetamide
• Synonyms: N~1~-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-N~2~-methylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.347414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.023925
• LogD (pH = 7.4): 0.19766639
• Log P: 1.6356134
• Molar Refractivity: 89.3073 cm^3
• Polarizability: 33.94565 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.16
• LOG S: -2.37
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7