N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase ID: 510044
• Molecular Formular: C16H20FN3O2S2
• Molecular Mass: 369.4773032
• Monoisotopic Mass: 369.09809712
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCCSCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CSCCCNc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C16H20FN3O2S2/c1-12-19-10-15(24(2,21)22)16(20-12)18-8-3-9-23-11-13-4-6-14(17)7-5-13/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,19,20)
• InChIKey: PAWZQAVNHJJQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-5-methanesulfonyl-2-methylpyrimidin-4-amine
• Synonyms: N-{3-[(4-fluorobenzyl)thio]propyl}-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.944446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3168569
• LogD (pH = 7.4): 2.317161
• Log P: 2.317165
• Molar Refractivity: 98.5731 cm^3
• Polarizability: 37.149677 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.85
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 8