5-(1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)pyrimidine

• ChemBase ID: 380730
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: n1nc(cn1Cc1noc(c1)CC(C)C)c1cncnc1
• Canonical SMILES: CC(Cc1onc(c1)Cn1nnc(c1)c1cncnc1)C
• InChI: InChI=1S/C14H16N6O/c1-10(2)3-13-4-12(18-21-13)7-20-8-14(17-19-20)11-5-15-9-16-6-11/h4-6,8-10H,3,7H2,1-2H3
• InChIKey: WLWKGSNAHLXCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)pyrimidine
• IUPAC Traditional name: 5-(1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1,2,3-triazol-4-yl)pyrimidine
• Synonyms: 5-{1-[(5-isobutylisoxazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.753944
• LogD (pH = 7.4): 1.753957
• Log P: 1.7539573
• Molar Refractivity: 89.1026 cm^3
• Polarizability: 30.061806 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.53
• LOG S: -1.73
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 5