4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1λ6-thiane-1,1-dione

• ChemBase ID: 689945
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: S1(=O)(=O)CCC(Nc2nc(ncc2CC)C)CC1
• Canonical SMILES: CCc1cnc(nc1NC1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C12H19N3O2S/c1-3-10-8-13-9(2)14-12(10)15-11-4-6-18(16,17)7-5-11/h8,11H,3-7H2,1-2H3,(H,13,14,15)
• InChIKey: UNAYEKSXQNKUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1λ^6-thiane-1,1-dione
• Synonyms: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-5-ethyl-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1543044
• LogD (pH = 7.4): 0.55250376
• Log P: 0.5768317
• Molar Refractivity: 73.3262 cm^3
• Polarizability: 27.731014 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: 0.28
• LOG S: -1.4
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3