N-(anthracen-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 5634
• Molecular Formular: C20H15N5
• Molecular Mass: 325.3666
• Monoisotopic Mass: 325.13274551
• SMILES: c1c(Nc2n3ncnc3nc(c2)C)cc2cc3c(cc2c1)cccc3
• Canonical SMILES: Cc1cc(Nc2ccc3c(c2)cc2c(c3)cccc2)n2c(n1)ncn2
• InChI: InChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3
• InChIKey: OXYDLVAOXASTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(anthracen-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-(anthracen-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Database IDs

• PubChem SID: 99444477; 160969061
• PubChem CID: 24882195

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.435894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8520901
• LogD (pH = 7.4): 3.852093
• Log P: 3.852093
• Molar Refractivity: 108.8363 cm^3
• Polarizability: 39.108826 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.3
• LOG S: -5.04
• Solubility (Water): 2.96e-03 g/l

DETAILS

DrugBank - DB08006

Drug information: experimental