N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 397706
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: n1c(nn2c1nccc2)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C14H15N7O/c1-9-8-10(2)18-11(17-9)4-6-15-13(22)12-19-14-16-5-3-7-21(14)20-12/h3,5,7-8H,4,6H2,1-2H3,(H,15,22)
• InChIKey: ZKAGXKRRSJGTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.77304
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.96384656
• LogD (pH = 7.4): 0.9645965
• Log P: 0.9646078
• Molar Refractivity: 91.9109 cm^3
• Polarizability: 29.440313 Å^3
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.03
• LOG S: -2.65
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 4