1-(6-amino-2-methylpyrimidin-4-yl)-4-phenylpiperidin-4-ol

• ChemBase ID: 521597
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(nc(nc(c1)N)C)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: Nc1cc(nc(n1)C)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C16H20N4O/c1-12-18-14(17)11-15(19-12)20-9-7-16(21,8-10-20)13-5-3-2-4-6-13/h2-6,11,21H,7-10H2,1H3,(H2,17,18,19)
• InChIKey: UBPLXHWMBFOLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-amino-2-methylpyrimidin-4-yl)-4-phenylpiperidin-4-ol
• IUPAC Traditional name: 1-(6-amino-2-methylpyrimidin-4-yl)-4-phenylpiperidin-4-ol
• Synonyms: 1-(6-amino-2-methylpyrimidin-4-yl)-4-phenylpiperidin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.68
• LOG S: -2.33
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -0.20992224
• LogD (pH = 7.4): 1.155222
• Log P: 2.1015124
• Molar Refractivity: 85.3292 cm^3
• Polarizability: 31.260754 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.997593
• H Acceptors: 5
• H Donor: 2