6-[4-(benzyloxy)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 370114
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(N2CCC(CC2)OCc2ccccc2)cc(ncn1)N
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C16H20N4O/c17-15-10-16(19-12-18-15)20-8-6-14(7-9-20)21-11-13-4-2-1-3-5-13/h1-5,10,12,14H,6-9,11H2,(H2,17,18,19)
• InChIKey: LQWBMMLEBSKMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(benzyloxy)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 6-[4-(benzyloxy)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: 6-[4-(benzyloxy)-1-piperidinyl]-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.66464865
• LogD (pH = 7.4): 1.9862849
• Log P: 2.2034276
• Molar Refractivity: 85.5664 cm^3
• Polarizability: 31.410826 Å^3
• Polar Surface Area: 64.27 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.26
• Polar Surface Area: 64.27 Å^2