2-methyl-6-(1-{[3-(pyridin-2-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase ID: 537350
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1c(cc(nc1C)C1CCN(Cc2cc(c3ncccc3)ccc2)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C22H24N4O/c1-16-24-21(14-22(27)25-16)18-8-11-26(12-9-18)15-17-5-4-6-19(13-17)20-7-2-3-10-23-20/h2-7,10,13-14,18H,8-9,11-12,15H2,1H3,(H,24,25,27)
• InChIKey: UUTNKEUYBZFNQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{[3-(pyridin-2-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-(1-{[3-(pyridin-2-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol
• Synonyms: 2-methyl-6-{1-[3-(2-pyridinyl)benzyl]-4-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.696975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9493554
• LogD (pH = 7.4): 2.7114182
• Log P: 4.0627017
• Molar Refractivity: 107.1788 cm^3
• Polarizability: 42.359863 Å^3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -1.84
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 4