2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide

• ChemBase ID: 705800
• Molecular Formular: C17H17N9O
• Molecular Mass: 363.37658
• Monoisotopic Mass: 363.15560621
• SMILES: c12n(nc(n1)CC(=O)NCc1n(nnn1)c1ccccc1)c(cc(n2)C)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2C)C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H17N9O/c1-11-8-12(2)25-17(19-11)20-14(22-25)9-16(27)18-10-15-21-23-24-26(15)13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,18,27)
• InChIKey: OEKGCMMBKVQVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• Synonyms: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.697151
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4227759
• LogD (pH = 7.4): 1.4227743
• Log P: 1.4227763
• Molar Refractivity: 111.908 cm^3
• Polarizability: 36.73892 Å^3
• Polar Surface Area: 115.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.99
• LOG S: -2.69
• Polar Surface Area: 115.78 Å^2
• Rotatable Bonds: 5