2-methyl-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase ID: 522955
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c(noc1c1ccccc1)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-12-19-15(11-16(24)20-12)13-7-9-23(10-8-13)18-21-17(25-22-18)14-5-3-2-4-6-14/h2-6,11,13H,7-10H2,1H3,(H,19,20,24)
• InChIKey: OZCOLLNNLHAKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrimidin-4-ol
• Synonyms: 2-methyl-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-piperidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.693317
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9784706
• LogD (pH = 7.4): 3.97851
• Log P: 3.9785125
• Molar Refractivity: 106.1211 cm^3
• Polarizability: 35.435993 Å^3
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.0
• LOG S: -2.51
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 3