2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 365626
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: c12n(nc(n1)CC(=O)NCc1c(n3ncnc3)cccc1)c(cc(n2)C)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2C)C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H18N8O/c1-12-7-13(2)26-18(22-12)23-16(24-26)8-17(27)20-9-14-5-3-4-6-15(14)25-11-19-10-21-25/h3-7,10-11H,8-9H2,1-2H3,(H,20,27)
• InChIKey: VSVXDHXNVIDEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.785523
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4995799
• LogD (pH = 7.4): 1.4996778
• Log P: 1.4996791
• Molar Refractivity: 113.1819 cm^3
• Polarizability: 37.57733 Å^3
• Polar Surface Area: 102.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.36
• LOG S: -2.15
• Polar Surface Area: 102.89 Å^2
• Rotatable Bonds: 5