(3S,4R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 379733
• Molecular Formular: C12H19N3O3
• Molecular Mass: 253.29756
• Monoisotopic Mass: 253.14264148
• SMILES: N1(c2cc(ncn2)COC)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: COCc1ncnc(c1)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C12H19N3O3/c1-12(17)3-4-15(6-10(12)16)11-5-9(7-18-2)13-8-14-11/h5,8,10,16-17H,3-4,6-7H2,1-2H3/t10-,12+/m0/s1
• InChIKey: CKUPMOMSXCRBDH-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468187
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3941713
• LogD (pH = 7.4): -0.38232648
• Log P: -0.38217294
• Molar Refractivity: 67.9689 cm^3
• Polarizability: 25.657696 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.9
• LOG S: -0.28
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 3