4-(6-methyl-2-propylpyrimidin-4-yl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 398709
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: S1(=O)(=O)CCN(c2nc(nc(c2)C)CCC)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H19N3O2S/c1-3-4-11-13-10(2)9-12(14-11)15-5-7-18(16,17)8-6-15/h9H,3-8H2,1-2H3
• InChIKey: ARZDOSWSIMTBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methyl-2-propylpyrimidin-4-yl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(6-methyl-2-propylpyrimidin-4-yl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-(6-methyl-2-propylpyrimidin-4-yl)thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.11011292
• LogD (pH = 7.4): 1.2194307
• Log P: 1.3656927
• Molar Refractivity: 71.51 cm^3
• Polarizability: 27.728228 Å^3
• Polar Surface Area: 63.16 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: 1.34
• LOG S: -2.31
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3