5-ethyl-2,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 371066
• Molecular Formular: C14H19N7
• Molecular Mass: 285.34756
• Monoisotopic Mass: 285.17019364
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc([nH]n1)C)CC
• Canonical SMILES: CCc1cc(NCc2n[nH]c(n2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H19N7/c1-5-11-6-13(15-7-12-16-10(4)18-19-12)21-14(17-11)8(2)9(3)20-21/h6,15H,5,7H2,1-4H3,(H,16,18,19)
• InChIKey: OYCAXPDFXJESMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8943771
• LogD (pH = 7.4): 1.8857081
• Log P: 1.8951544
• Molar Refractivity: 93.4973 cm^3
• Polarizability: 29.79063 Å^3
• Polar Surface Area: 83.79 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: 1.59
• LOG S: -2.64
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 4