7-(8-methylquinolin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase ID: 703750
• Molecular Formular: C15H12N6
• Molecular Mass: 276.29598
• Monoisotopic Mass: 276.11234441
• SMILES: n12c(nc(cc1nnc2)c1c2c(nccc2)c(cc1)C)N
• Canonical SMILES: Cc1ccc(c2c1nccc2)c1nc(N)n2c(c1)nnc2
• InChI: InChI=1S/C15H12N6/c1-9-4-5-10(11-3-2-6-17-14(9)11)12-7-13-20-18-8-21(13)15(16)19-12/h2-8H,1H3,(H2,16,19)
• InChIKey: YJKYMJUFNXPURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(8-methylquinolin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC Traditional name: 7-(8-methylquinolin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• Synonyms: 7-(8-methylquinolin-5-yl)[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0105972
• LogD (pH = 7.4): 1.1580374
• Log P: 1.1602194
• Molar Refractivity: 82.249 cm^3
• Polarizability: 32.029 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -3.33
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 1