3-{2-[(2-methyl-6-propylpyrimidin-4-yl)amino]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 417921
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: [nH]1c(=O)[nH]nc1CCNc1nc(nc(c1)CCC)C
• Canonical SMILES: CCCc1cc(NCCc2n[nH]c(=O)[nH]2)nc(n1)C
• InChI: InChI=1S/C12H18N6O/c1-3-4-9-7-11(15-8(2)14-9)13-6-5-10-16-12(19)18-17-10/h7H,3-6H2,1-2H3,(H,13,14,15)(H2,16,17,18,19)
• InChIKey: ARKVCGLQDXWXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-methyl-6-propylpyrimidin-4-yl)amino]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{2-[(2-methyl-6-propylpyrimidin-4-yl)amino]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[(2-methyl-6-propylpyrimidin-4-yl)amino]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.564851
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6154974
• LogD (pH = 7.4): 1.8931128
• Log P: 1.9091446
• Molar Refractivity: 72.9793 cm^3
• Polarizability: 26.640282 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: 4
• H Donor: 3
• Log P: 1.63
• LOG S: -2.5
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6