3-{2-[(4-ethoxypyrimidin-2-yl)amino]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 533658
• Molecular Formular: C10H14N6O2
• Molecular Mass: 250.25716
• Monoisotopic Mass: 250.11782372
• SMILES: [nH]1c(=O)[nH]nc1CCNc1nc(ccn1)OCC
• Canonical SMILES: CCOc1ccnc(n1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C10H14N6O2/c1-2-18-8-4-6-12-9(14-8)11-5-3-7-13-10(17)16-15-7/h4,6H,2-3,5H2,1H3,(H,11,12,14)(H2,13,15,16,17)
• InChIKey: JSPPLJJAXLUYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-ethoxypyrimidin-2-yl)amino]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{2-[(4-ethoxypyrimidin-2-yl)amino]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[(4-ethoxypyrimidin-2-yl)amino]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.554867
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.30192068
• LogD (pH = 7.4): 0.3452892
• Log P: 0.37337717
• Molar Refractivity: 65.6933 cm^3
• Polarizability: 23.862103 Å^3
• Polar Surface Area: 100.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.06
• LOG S: -1.93
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 6