N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase ID: 791401
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: S1(=O)(=O)CC(CC(=O)NCc2c(N(Cc3ccccc3)C)nccc2)CC1
• Canonical SMILES: O=C(CC1CCS(=O)(=O)C1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H25N3O3S/c1-23(14-16-6-3-2-4-7-16)20-18(8-5-10-21-20)13-22-19(24)12-17-9-11-27(25,26)15-17/h2-8,10,17H,9,11-15H2,1H3,(H,22,24)
• InChIKey: FSUSEBUSXPGQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• Synonyms: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-2-(1,1-dioxidotetrahydro-3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.187816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56042546
• LogD (pH = 7.4): 1.2253296
• Log P: 1.2490126
• Molar Refractivity: 107.1753 cm^3
• Polarizability: 41.39107 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.7
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7