(3S,4S)-1-(4-amino-5-methylpyrimidin-2-yl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 490891
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)ncc(c1N)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1ncc(c(n1)N)C
• InChI: InChI=1S/C20H22N4O/c1-13-11-22-20(23-19(13)21)24-9-8-17(18(25)12-24)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-11,17-18,25H,8-9,12H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1
• InChIKey: SFFNPPQRKJLKAO-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(4-amino-5-methylpyrimidin-2-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(4-amino-5-methylpyrimidin-2-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(4-amino-5-methylpyrimidin-2-yl)-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.22153
• LogD (pH = 7.4): 3.261446
• Log P: 3.3792343
• Molar Refractivity: 101.6723 cm^3
• Polarizability: 38.713104 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.01
• LOG S: -5.06
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2