(3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 412419
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-26-19-11-18(22-20(21)23-19)24-9-8-16(17(25)12-24)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10-11,16-17,25H,8-9,12H2,1H3,(H2,21,22,23)/t16-,17+/m0/s1
• InChIKey: OFJRVGXAYMPDCV-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442771
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.996127
• LogD (pH = 7.4): 3.1873732
• Log P: 3.3025992
• Molar Refractivity: 103.4078 cm^3
• Polarizability: 39.450794 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.3
• LOG S: -4.57
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3