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

• ChemBase ID: 512556
• Molecular Formular: C15H21N7O
• Molecular Mass: 315.37354
• Monoisotopic Mass: 315.18075833
• SMILES: n1c(n[nH]c1CN1CCN(c2ncccn2)CC1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H21N7O/c1-3-16-15(17-4-1)22-7-5-21(6-8-22)10-13-18-14(20-19-13)12-2-9-23-11-12/h1,3-4,12H,2,5-11H2,(H,18,19,20)
• InChIKey: HPLBOLZYHBVLEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.909118
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.611826
• LogD (pH = 7.4): 0.73993295
• Log P: 0.7549258
• Molar Refractivity: 88.5682 cm^3
• Polarizability: 32.48811 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.52
• LOG S: -0.94
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 4