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

• ChemBase ID: 732024
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: S(=O)(=O)(NCc1c(N(Cc2ccccc2)C)nccc1)C
• Canonical SMILES: CN(c1ncccc1CNS(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C15H19N3O2S/c1-18(12-13-7-4-3-5-8-13)15-14(9-6-10-16-15)11-17-21(2,19)20/h3-10,17H,11-12H2,1-2H3
• InChIKey: VMQDQRXMVFPZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.801836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93763876
• LogD (pH = 7.4): 1.5986224
• Log P: 1.6222018
• Molar Refractivity: 84.774 cm^3
• Polarizability: 32.833134 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.21
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5