4-[(6-methoxypyrimidin-4-yl)amino]-1λ6-thiane-1,1-dione

• ChemBase ID: 598604
• Molecular Formular: C10H15N3O3S
• Molecular Mass: 257.3094
• Monoisotopic Mass: 257.08341236
• SMILES: S1(=O)(=O)CCC(Nc2ncnc(c2)OC)CC1
• Canonical SMILES: COc1ncnc(c1)NC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C10H15N3O3S/c1-16-10-6-9(11-7-12-10)13-8-2-4-17(14,15)5-3-8/h6-8H,2-5H2,1H3,(H,11,12,13)
• InChIKey: BAUAEFJBRRONRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.867693
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6953034
• LogD (pH = 7.4): -0.60744554
• Log P: -0.60619926
• Molar Refractivity: 65.8363 cm^3
• Polarizability: 24.93906 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.29
• LOG S: -0.83
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 3