2-ethyl-5-{[1,2,4]triazolo[4,3-c]quinazolin-3-yl}pyrimidine

• ChemBase ID: 411845
• Molecular Formular: C15H12N6
• Molecular Mass: 276.29598
• Monoisotopic Mass: 276.11234441
• SMILES: n12c(nnc1c1cnc(nc1)CC)c1c(nc2)cccc1
• Canonical SMILES: CCc1ncc(cn1)c1nnc2n1cnc1c2cccc1
• InChI: InChI=1S/C15H12N6/c1-2-13-16-7-10(8-17-13)14-19-20-15-11-5-3-4-6-12(11)18-9-21(14)15/h3-9H,2H2,1H3
• InChIKey: JJADWGZCMIUWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-{[1,2,4]triazolo[4,3-c]quinazolin-3-yl}pyrimidine
• IUPAC Traditional name: 2-ethyl-5-{[1,2,4]triazolo[4,3-c]quinazolin-3-yl}pyrimidine
• Synonyms: 3-(2-ethyl-5-pyrimidinyl)[1,2,4]triazolo[4,3-c]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3198823
• LogD (pH = 7.4): 1.3199358
• Log P: 1.3199365
• Molar Refractivity: 91.444 cm^3
• Polarizability: 31.145876 Å^3
• Polar Surface Area: 68.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -3.34
• Polar Surface Area: 68.86 Å^2
• Rotatable Bonds: 2