3-hydroxy-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase ID: 654237
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: c1(cc(no1)O)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: Oc1noc(c1)C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C14H17N5O3/c20-12-7-11(22-18-12)13(21)17-8-10-3-1-6-19(9-10)14-15-4-2-5-16-14/h2,4-5,7,10H,1,3,6,8-9H2,(H,17,21)(H,18,20)
• InChIKey: MJSXGICRPSLMIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2-oxazole-5-carboxamide
• Synonyms: 3-hydroxy-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]isoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.478487
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4858538
• LogD (pH = 7.4): -0.83583355
• Log P: 0.7983604
• Molar Refractivity: 80.9261 cm^3
• Polarizability: 29.144588 Å^3
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.61
• LOG S: -1.93
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 4