4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 865945
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: S1(=O)(=O)CCN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C12H19N3O2S/c1-14(2)12-4-3-11(9-13-12)10-15-5-7-18(16,17)8-6-15/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: BRJJFCPOGLJBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 5-[(1,1-dioxidothiomorpholin-4-yl)methyl]-N,N-dimethylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.10573564
• LogD (pH = 7.4): 0.057259936
• Log P: 0.05982835
• Molar Refractivity: 72.7877 cm^3
• Polarizability: 28.439964 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.3
• LOG S: 0.1
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3