N-[2-(1H-imidazol-4-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 838525
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c12n(nc(c1C(=O)NCCc1nc[nH]c1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(C(=O)NCCc1nc[nH]c1)c(n2)C
• InChI: InChI=1S/C15H18N6O/c1-9-6-10(2)21-14(19-9)13(11(3)20-21)15(22)17-5-4-12-7-16-8-18-12/h6-8H,4-5H2,1-3H3,(H,16,18)(H,17,22)
• InChIKey: VEDZFVFJVGXXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.684845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6750728
• LogD (pH = 7.4): 0.062050004
• Log P: 0.114078365
• Molar Refractivity: 93.826 cm^3
• Polarizability: 30.638515 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.32
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4