(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 705597
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c1(nc(cc(n1)C)C)CN1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1cc(C)nc(n1)CN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H21N3O2/c1-9-6-10(2)15-12(14-9)8-16-5-4-13(3,18)11(17)7-16/h6,11,17-18H,4-5,7-8H2,1-3H3/t11-,13+/m0/s1
• InChIKey: BTYFJALWBQHNST-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.479607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9134575
• LogD (pH = 7.4): -0.37526488
• Log P: -0.36145675
• Molar Refractivity: 69.4183 cm^3
• Polarizability: 27.000954 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.39
• LOG S: -0.36
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2