N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase ID: 849068
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: S1(=O)(=O)CC(CNC(=O)CN(Cc2ccncc2)C)CC1
• Canonical SMILES: CN(Cc1ccncc1)CC(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H21N3O3S/c1-17(9-12-2-5-15-6-3-12)10-14(18)16-8-13-4-7-21(19,20)11-13/h2-3,5-6,13H,4,7-11H2,1H3,(H,16,18)
• InChIKey: BGFGUQDQECPXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• Synonyms: N~1~-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N~2~-methyl-N~2~-(pyridin-4-ylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9350395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7791365
• LogD (pH = 7.4): -1.515332
• Log P: -1.5106809
• Molar Refractivity: 81.1955 cm^3
• Polarizability: 32.210682 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.31
• LOG S: -0.36
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6