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

• ChemBase ID: 384607
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1c(noc1CN1CCC(c2nc(nc(c2)O)C)CC1)c1ccccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-20-16(11-17(25)21-13)14-7-9-24(10-8-14)12-18-22-19(23-26-18)15-5-3-2-4-6-15/h2-6,11,14H,7-10,12H2,1H3,(H,20,21,25)
• InChIKey: KFOMHRDYFDCGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.693479
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.902617
• LogD (pH = 7.4): 3.3897529
• Log P: 3.5995102
• Molar Refractivity: 109.9257 cm^3
• Polarizability: 37.66065 Å^3
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.55
• LOG S: -2.08
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 4