4-[({4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)methyl]-1λ6-thiane-1,1-dione

• ChemBase ID: 825286
• Molecular Formular: C19H20FN5O2S
• Molecular Mass: 401.4578032
• Monoisotopic Mass: 401.13217413
• SMILES: S1(=O)(=O)CCC(CNc2nc(c3cn(nc3)c3ccc(cc3)F)ccn2)CC1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H20FN5O2S/c20-16-1-3-17(4-2-16)25-13-15(12-23-25)18-5-8-21-19(24-18)22-11-14-6-9-28(26,27)10-7-14/h1-5,8,12-14H,6-7,9-11H2,(H,21,22,24)
• InChIKey: LTXIXHUOUYIVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)methyl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[({4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)methyl]-1λ^6-thiane-1,1-dione
• Synonyms: N-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]-4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.589461
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7612289
• LogD (pH = 7.4): 1.7635107
• Log P: 1.7635398
• Molar Refractivity: 106.8524 cm^3
• Polarizability: 41.866745 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -3.78
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5