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

• ChemBase ID: 493944
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(ncc(CN2C[C@H]([C@@H](CC2)N)O)cn1)NCc1ccccc1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C17H23N5O/c18-15-6-7-22(12-16(15)23)11-14-9-20-17(21-10-14)19-8-13-4-2-1-3-5-13/h1-5,9-10,15-16,23H,6-8,11-12,18H2,(H,19,20,21)/t15-,16-/m1/s1
• InChIKey: QKNALCKVHWTGLX-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.089014
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.5399246
• LogD (pH = 7.4): -1.9681292
• Log P: 0.3880526
• Molar Refractivity: 92.4963 cm^3
• Polarizability: 35.10149 Å^3
• Polar Surface Area: 87.3 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: 0.23
• LOG S: -0.67
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5