5,7-dimethyl-N-(3-methyl-4-pentanamidophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 356954
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c12nc(nn1c(cc(n2)C)C)C(=O)Nc1cc(c(NC(=O)CCCC)cc1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)c1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C20H24N6O2/c1-5-6-7-17(27)23-16-9-8-15(10-12(16)2)22-19(28)18-24-20-21-13(3)11-14(4)26(20)25-18/h8-11H,5-7H2,1-4H3,(H,22,28)(H,23,27)
• InChIKey: COECNBCAHUXXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-(3-methyl-4-pentanamidophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: 5,7-dimethyl-N-(3-methyl-4-pentanamidophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: 5,7-dimethyl-N-[3-methyl-4-(pentanoylamino)phenyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.831284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8247797
• LogD (pH = 7.4): 3.8246264
• Log P: 3.8247817
• Molar Refractivity: 122.2736 cm^3
• Polarizability: 39.85737 Å^3
• Polar Surface Area: 101.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.02
• LOG S: -4.55
• Polar Surface Area: 101.28 Å^2
• Rotatable Bonds: 6