methyl (2R,4S)-4-hydroxy-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-2-carboxylate

• ChemBase ID: 629884
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C15H24N4O3/c1-3-5-16-15-17-8-11(9-18-15)10-19-6-4-12(20)7-13(19)14(21)22-2/h8-9,12-13,20H,3-7,10H2,1-2H3,(H,16,17,18)/t12-,13+/m0/s1
• InChIKey: ZKUHAHOLIIOIOR-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072796
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.062213507
• LogD (pH = 7.4): 0.17194432
• Log P: 0.17591996
• Molar Refractivity: 85.0007 cm^3
• Polarizability: 32.14801 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.45
• LOG S: -0.83
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 7