4-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-5-methylpyrimidine

• ChemBase ID: 341398
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(ncncc1C)C1CCN(Cc2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C17H22N4O/c1-13-9-18-12-20-17(13)15-5-7-21(8-6-15)11-14-3-4-16(22-2)19-10-14/h3-4,9-10,12,15H,5-8,11H2,1-2H3
• InChIKey: MTCKBBPPCZKQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-5-methylpyrimidine
• IUPAC Traditional name: 4-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-5-methylpyrimidine
• Synonyms: 4-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-5-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.23905334
• LogD (pH = 7.4): 1.5098625
• Log P: 2.12474
• Molar Refractivity: 87.3137 cm^3
• Polarizability: 33.285416 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.85
• LOG S: -1.09
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4