3-{[(5-ethylpyrimidin-2-yl)amino]methyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 789124
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: S1(=O)(=O)CC(CNc2ncc(cn2)CC)CC1
• Canonical SMILES: CCc1cnc(nc1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H17N3O2S/c1-2-9-5-12-11(13-6-9)14-7-10-3-4-17(15,16)8-10/h5-6,10H,2-4,7-8H2,1H3,(H,12,13,14)
• InChIKey: LXPBZXHGHACWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-ethylpyrimidin-2-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[(5-ethylpyrimidin-2-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-5-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.35024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.054852698
• LogD (pH = 7.4): 0.05689571
• Log P: 0.056921825
• Molar Refractivity: 68.4525 cm^3
• Polarizability: 25.975914 Å^3
• Polar Surface Area: 71.95 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: 0.24
• LOG S: -1.27
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 4