4-ethyl-3-[1-(9H-purin-6-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 708076
• Molecular Formular: C14H18N8O
• Molecular Mass: 314.34572
• Monoisotopic Mass: 314.16035724
• SMILES: n1(c(n[nH]c1=O)C1CN(c2c3c([nH]cn3)ncn2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H18N8O/c1-2-22-12(19-20-14(22)23)9-4-3-5-21(6-9)13-10-11(16-7-15-10)17-8-18-13/h7-9H,2-6H2,1H3,(H,20,23)(H,15,16,17,18)
• InChIKey: KGLVCHGQNZDFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-[1-(9H-purin-6-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-[1-(9H-purin-6-yl)piperidin-3-yl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-[1-(9H-purin-6-yl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.755035
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.76781553
• LogD (pH = 7.4): 0.8738269
• Log P: 0.8789465
• Molar Refractivity: 84.7226 cm^3
• Polarizability: 31.582548 Å^3
• Polar Surface Area: 102.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.09
• LOG S: -2.73
• Polar Surface Area: 108.38 Å^2
• Rotatable Bonds: 3