(3S,4S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 537664
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)cc(nc1N)NC
• Canonical SMILES: CNc1cc(nc(n1)N)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-22-18-11-19(24-20(21)23-18)25-9-8-16(17(26)12-25)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10-11,16-17,26H,8-9,12H2,1H3,(H3,21,22,23,24)/t16-,17+/m0/s1
• InChIKey: HXUKRXHMRZJYJP-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.447089
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5240993
• LogD (pH = 7.4): 2.7811787
• Log P: 2.9330487
• Molar Refractivity: 107.1384 cm^3
• Polarizability: 39.914642 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.98
• LOG S: -5.15
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3