3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 375915
• Molecular Formular: C13H22N4O2S
• Molecular Mass: 298.40438
• Monoisotopic Mass: 298.14634696
• SMILES: n1c(nc(c(c1NCC1CS(=O)(=O)CC1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCC1CCS(=O)(=O)C1)N(C)C
• InChI: InChI=1S/C13H22N4O2S/c1-9-10(2)15-13(17(3)4)16-12(9)14-7-11-5-6-20(18,19)8-11/h11H,5-8H2,1-4H3,(H,14,15,16)
• InChIKey: FRQALKKOBIWGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• Synonyms: N~4~-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N~2~,N~2~,5,6-tetramethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2634236
• LogD (pH = 7.4): 0.048318587
• Log P: 0.44622472
• Molar Refractivity: 83.1851 cm^3
• Polarizability: 30.718157 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -1.94
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4