(3S,4S)-1-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-4-methylpiperidine-3,4-diol

• ChemBase ID: 399500
• Molecular Formular: C16H19FN4O2S
• Molecular Mass: 350.4110632
• Monoisotopic Mass: 350.12127509
• SMILES: n1c(N2C[C@@H]([C@](CC2)(O)C)O)cc(nc1N)Sc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Sc1cc(nc(n1)N)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H19FN4O2S/c1-16(23)6-7-21(9-12(16)22)13-8-14(20-15(18)19-13)24-11-4-2-10(17)3-5-11/h2-5,8,12,22-23H,6-7,9H2,1H3,(H2,18,19,20)/t12-,16-/m0/s1
• InChIKey: AETXSZWNBXORTI-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-{2-amino-6-[(4-fluorophenyl)thio]pyrimidin-4-yl}-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46778
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3920661
• LogD (pH = 7.4): 2.378745
• Log P: 2.4363475
• Molar Refractivity: 94.7844 cm^3
• Polarizability: 34.736126 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.95
• LOG S: -4.27
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3