(3S,4S)-4-methyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-3,4-diol

• ChemBase ID: 481803
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H24N4O2/c1-3-5-15-13-16-7-11(8-17-13)9-18-6-4-14(2,20)12(19)10-18/h7-8,12,19-20H,3-6,9-10H2,1-2H3,(H,15,16,17)/t12-,14-/m0/s1
• InChIKey: FITIAPDBTXEQAZ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-methyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-4-methyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-3,4-diol
• Synonyms: (3S*,4S*)-4-methyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.477978
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8762871
• LogD (pH = 7.4): -0.32728338
• Log P: -0.069631696
• Molar Refractivity: 80.137 cm^3
• Polarizability: 30.13882 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.02
• LOG S: -0.22
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5