2-amino-5-methyl-6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 312391
• Molecular Formular: C10H15N5O
• Molecular Mass: 221.259
• Monoisotopic Mass: 221.12766013
• SMILES: n12c(nc(n2)N)nc(c(c1O)CC(C)C)C
• Canonical SMILES: CC(Cc1c(C)nc2n(c1O)nc(n2)N)C
• InChI: InChI=1S/C10H15N5O/c1-5(2)4-7-6(3)12-10-13-9(11)14-15(10)8(7)16/h5,16H,4H2,1-3H3,(H2,11,14)
• InChIKey: RYORBJVJWWMHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methyl-6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC Traditional name: 2-amino-5-methyl-6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• Synonyms: 2-amino-6-isobutyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

Database IDs

• CAS Number: 915924-07-1
• MDL Number: MFCD08691913

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6688937
• LogD (pH = 7.4): 1.6556134
• Log P: 1.6690863
• Molar Refractivity: 72.8688 cm^3
• Polarizability: 22.350876 Å^3
• Polar Surface Area: 89.33 Å^2