1-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 745883
• Molecular Formular: C13H15N7O
• Molecular Mass: 285.3045
• Monoisotopic Mass: 285.13380814
• SMILES: c1(=O)n(c(cc(n1)C)C)CCn1nnc(c1)c1ncc[nH]1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C13H15N7O/c1-9-7-10(2)20(13(21)16-9)6-5-19-8-11(17-18-19)12-14-3-4-15-12/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
• InChIKey: RFRQMDOATLWUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]ethyl}-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.96465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08558029
• LogD (pH = 7.4): 0.17486401
• Log P: 0.17627308
• Molar Refractivity: 99.3049 cm^3
• Polarizability: 29.084164 Å^3
• Polar Surface Area: 92.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.05
• LOG S: -1.69
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 4