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

• ChemBase ID: 663582
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: [nH]1c(=O)[nH]nc1CCNCc1cnc(nc1)c1cc2c(cc1)cccc2
• Canonical SMILES: O=c1[nH]nc([nH]1)CCNCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H18N6O/c26-19-23-17(24-25-19)7-8-20-10-13-11-21-18(22-12-13)16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9,11-12,20H,7-8,10H2,(H2,23,24,25,26)
• InChIKey: LXZUKDYVDVUBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.827485
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.19054621
• LogD (pH = 7.4): 1.8920224
• Log P: 2.3034742
• Molar Refractivity: 109.1375 cm^3
• Polarizability: 39.409363 Å^3
• Polar Surface Area: 91.3 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: 1.4
• LOG S: -2.92
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6