(3R,4R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylpiperidine-3,4-diol

• ChemBase ID: 518995
• Molecular Formular: C16H28N6O2
• Molecular Mass: 336.43252
• Monoisotopic Mass: 336.22737417
• SMILES: n1c(N2C[C@H]([C@@](CC2)(O)CC)O)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C16H28N6O2/c1-3-16(24)4-5-22(11-12(16)23)14-10-13(18-15(17)19-14)21-8-6-20(2)7-9-21/h10,12,23-24H,3-9,11H2,1-2H3,(H2,17,18,19)/t12-,16-/m1/s1
• InChIKey: SYZBSETZSOXEBH-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.383222
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.289942
• LogD (pH = 7.4): 0.22918019
• Log P: 0.5825819
• Molar Refractivity: 96.8866 cm^3
• Polarizability: 35.388218 Å^3
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.49
• LOG S: -1.06
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 3