4-{4-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl}-1λ6-thiane-1,1-dione

• ChemBase ID: 577574
• Molecular Formular: C15H24N4O2S
• Molecular Mass: 324.44166
• Monoisotopic Mass: 324.16199703
• SMILES: S1(=O)(=O)CCC(N2CCC(Nc3nc(ccn3)C)CC2)CC1
• Canonical SMILES: Cc1ccnc(n1)NC1CCN(CC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H24N4O2S/c1-12-2-7-16-15(17-12)18-13-3-8-19(9-4-13)14-5-10-22(20,21)11-6-14/h2,7,13-14H,3-6,8-11H2,1H3,(H,16,17,18)
• InChIKey: ZXOGPIMIGSORFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320252
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4766736
• LogD (pH = 7.4): -0.99642813
• Log P: -0.8004807
• Molar Refractivity: 88.7347 cm^3
• Polarizability: 34.12286 Å^3
• Polar Surface Area: 75.19 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: 0.5
• LOG S: -0.98
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3