7-(2-butoxy-5-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase ID: 319071
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: n12c(nc(cc1nnc2)c1c(ccc(c1)C)OCCCC)N
• Canonical SMILES: CCCCOc1ccc(cc1c1nc(N)n2c(c1)nnc2)C
• InChI: InChI=1S/C16H19N5O/c1-3-4-7-22-14-6-5-11(2)8-12(14)13-9-15-20-18-10-21(15)16(17)19-13/h5-6,8-10H,3-4,7H2,1-2H3,(H2,17,19)
• InChIKey: JBKJMLXZNJXMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1252666
• LogD (pH = 7.4): 2.1682148
• Log P: 2.1687925
• Molar Refractivity: 88.6645 cm^3
• Polarizability: 33.42165 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -3.56
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 5