2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase ID: 708474
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C21H28N4O2/c1-14-18(15(2)24-20(22)23-14)12-19(26)25-10-9-21(3,27)17(13-25)11-16-7-5-4-6-8-16/h4-8,17,27H,9-13H2,1-3H3,(H2,22,23,24)/t17-,21+/m0/s1
• InChIKey: JKRQSWCUXNMPAI-LAUBAEHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone
• Synonyms: (3S*,4R*)-1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-3-benzyl-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.694191
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.92566884
• LogD (pH = 7.4): 1.0941783
• Log P: 1.0968261
• Molar Refractivity: 106.9498 cm^3
• Polarizability: 40.4708 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.02
• LOG S: -3.61
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4