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

• ChemBase ID: 863498
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C15H24N4O2/c1-9-8-19(6-5-15(9,4)21)13(20)7-12-10(2)17-14(16)18-11(12)3/h9,21H,5-8H2,1-4H3,(H2,16,17,18)/t9-,15+/m1/s1
• InChIKey: QFAGMURWKHVVKA-PSLIRLAXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.713988
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6527038
• LogD (pH = 7.4): -0.48419428
• Log P: -0.48154652
• Molar Refractivity: 82.2538 cm^3
• Polarizability: 30.899055 Å^3
• Polar Surface Area: 92.34 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: 0.44
• LOG S: -1.71
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2