(3R,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 556594
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: n1c(N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-11-10-20(14-9-12(2)18-15(17)19-14)6-5-16(11,21)13-3-7-22-8-4-13/h9,11,13,21H,3-8,10H2,1-2H3,(H2,17,18,19)/t11-,16+/m1/s1
• InChIKey: MWMNMUSTKOSDCU-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-1-(2-amino-6-methyl-4-pyrimidinyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.270759
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.96546274
• LogD (pH = 7.4): 0.17131232
• Log P: 0.8764058
• Molar Refractivity: 88.0261 cm^3
• Polarizability: 32.706264 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.47
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2