3-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]-3-methyl-1λ6-thiolane-1,1-dione

• ChemBase ID: 321235
• Molecular Formular: C11H17N3O4S2
• Molecular Mass: 319.40038
• Monoisotopic Mass: 319.06604804
• SMILES: S1(=O)(=O)CC(Nc2c(S(=O)(=O)C)cnc(n2)C)(CC1)C
• Canonical SMILES: Cc1ncc(c(n1)NC1(C)CCS(=O)(=O)C1)S(=O)(=O)C
• InChI: InChI=1S/C11H17N3O4S2/c1-8-12-6-9(19(3,15)16)10(13-8)14-11(2)4-5-20(17,18)7-11/h6H,4-5,7H2,1-3H3,(H,12,13,14)
• InChIKey: LQISWZHUDPLURR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]-3-methyl-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]-3-methyl-1λ^6-thiolane-1,1-dione
• Synonyms: 2-methyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-5-(methylsulfonyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.080637
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4052478
• LogD (pH = 7.4): -1.4047071
• Log P: -1.4047002
• Molar Refractivity: 77.0468 cm^3
• Polarizability: 30.2293 Å^3
• Polar Surface Area: 106.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.42
• LOG S: -1.36
• Polar Surface Area: 106.09 Å^2
• Rotatable Bonds: 3