N-(1-benzylpiperidin-4-yl)-6-methoxypyrimidin-4-amine

• ChemBase ID: 575852
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(ncnc(c1)OC)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1ncnc(c1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-22-17-11-16(18-13-19-17)20-15-7-9-21(10-8-15)12-14-5-3-2-4-6-14/h2-6,11,13,15H,7-10,12H2,1H3,(H,18,19,20)
• InChIKey: BSLAAALAGFEAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-6-methoxypyrimidin-4-amine
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-6-methoxypyrimidin-4-amine
• Synonyms: N-(1-benzylpiperidin-4-yl)-6-methoxypyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.865862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.70830655
• LogD (pH = 7.4): 1.0882285
• Log P: 2.3050365
• Molar Refractivity: 90.07 cm^3
• Polarizability: 33.634632 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -3.19
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5