4-{[(3,6-dimethylpyrazin-2-yl)amino]methyl}-1λ6-thiane-1,1-dione

• ChemBase ID: 698284
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: S1(=O)(=O)CCC(CNc2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1ncc(nc1NCC1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C12H19N3O2S/c1-9-7-13-10(2)12(15-9)14-8-11-3-5-18(16,17)6-4-11/h7,11H,3-6,8H2,1-2H3,(H,14,15)
• InChIKey: ZYAHLKMYORTBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3,6-dimethylpyrazin-2-yl)amino]methyl}-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-{[(3,6-dimethylpyrazin-2-yl)amino]methyl}-1λ^6-thiane-1,1-dione
• Synonyms: N-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]-3,6-dimethyl-2-pyrazinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.668028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8322909
• LogD (pH = 7.4): -0.83148915
• Log P: -0.83147895
• Molar Refractivity: 72.0825 cm^3
• Polarizability: 27.733131 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -1.48
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3