(2R,4S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 413050
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-15-6-7-22(16(8-15)17(24)25)12-14-10-20-18(21-11-14)19-9-13-4-2-1-3-5-13/h1-5,10-11,15-16,23H,6-9,12H2,(H,24,25)(H,19,20,21)/t15-,16+/m0/s1
• InChIKey: UZKKXYPNENDHBJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.43042633
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.8512114
• LogD (pH = 7.4): -1.9108287
• Log P: -1.8507499
• Molar Refractivity: 95.5716 cm^3
• Polarizability: 35.944717 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.24
• LOG S: -3.56
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6