(3R,4R)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-cyclopropyl-3-methylpiperidin-4-ol

• ChemBase ID: 315047
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2cnc(nc2)NCc2ccccc2)CC1)C)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-16-14-25(10-9-21(16,26)19-7-8-19)15-18-12-23-20(24-13-18)22-11-17-5-3-2-4-6-17/h2-6,12-13,16,19,26H,7-11,14-15H2,1H3,(H,22,23,24)/t16-,21+/m1/s1
• InChIKey: KOEREXDISXLRTI-IERDGZPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-cyclopropyl-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-cyclopropyl-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-cyclopropyl-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16105287
• LogD (pH = 7.4): 1.6090513
• Log P: 2.3688986
• Molar Refractivity: 105.9897 cm^3
• Polarizability: 40.217117 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -2.55
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6