3-[({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1H-1,2,4-triazol-5-amine

• ChemBase ID: 460253
• Molecular Formular: C17H18N8
• Molecular Mass: 334.37842
• Monoisotopic Mass: 334.16544262
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1nc([nH]n1)N
• Canonical SMILES: Nc1[nH]nc(n1)CNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C17H18N8/c1-10-11(2)24-25-15(19-9-14-21-17(18)23-22-14)8-13(20-16(10)25)12-6-4-3-5-7-12/h3-8,19H,9H2,1-2H3,(H3,18,21,22,23)
• InChIKey: PPKOGARMNYKXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-[({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-2H-1,2,4-triazol-3-amine
• Synonyms: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367945
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.772078
• LogD (pH = 7.4): 2.7453253
• Log P: 2.788626
• Molar Refractivity: 108.7761 cm^3
• Polarizability: 36.485397 Å^3
• Polar Surface Area: 109.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.9
• LOG S: -3.26
• Polar Surface Area: 109.81 Å^2
• Rotatable Bonds: 4