6-[3-(benzyloxy)piperidin-1-yl]-2-methylpyrimidin-4-amine

• ChemBase ID: 674753
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(nc(nc(c1)N)C)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: Nc1cc(nc(n1)C)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-13-19-16(18)10-17(20-13)21-9-5-8-15(11-21)22-12-14-6-3-2-4-7-14/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H2,18,19,20)
• InChIKey: XLAGHRBBKXDCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(benzyloxy)piperidin-1-yl]-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 6-[3-(benzyloxy)piperidin-1-yl]-2-methylpyrimidin-4-amine
• Synonyms: 6-[3-(benzyloxy)piperidin-1-yl]-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9718281
• LogD (pH = 7.4): 2.3446443
• Log P: 3.2717233
• Molar Refractivity: 89.97 cm^3
• Polarizability: 33.175938 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.06
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4