7-N-butyl-2-N-(5-chloro-2-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

• ChemBase ID: 4781
• Molecular Formular: C17H21ClN6
• Molecular Mass: 344.84184
• Monoisotopic Mass: 344.15162238
• SMILES: c1c(c(cc(c1)Cl)Nc1nc2n(n1)c(cc(n2)C)NCCCC)C
• Canonical SMILES: CCCCNc1cc(C)nc2n1nc(n2)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)
• InChIKey: ZTYBIJUAAWLJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-N-butyl-2-N-(5-chloro-2-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
• IUPAC Traditional name: 7-N-butyl-2-N-(5-chloro-2-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
• Synonyms: N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE

Database IDs

• PubChem SID: 99443599; 160968213
• PubChem CID: 5287523

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.76388
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.466056
• LogD (pH = 7.4): 4.46605
• Log P: 4.4660687
• Molar Refractivity: 109.7953 cm^3
• Polarizability: 36.14361 Å^3
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.45
• LOG S: -4.73
• Solubility (Water): 6.48e-03 g/l

DETAILS

DrugBank - DB07128

Drug information: experimental