N-[2-(1-methyl-1H-pyrrol-2-yl)ethyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 789329
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: n12c(nc(cc1NCCc1n(ccc1)C)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCCc2cccn2C)n2c(n1)ccn2
• InChI: InChI=1S/C16H21N5/c1-3-5-13-12-16(21-15(19-13)8-10-18-21)17-9-7-14-6-4-11-20(14)2/h4,6,8,10-12,17H,3,5,7,9H2,1-2H3
• InChIKey: GQRLYGPUBWFLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-pyrrol-2-yl)ethyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[2-(1-methylpyrrol-2-yl)ethyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[2-(1-methyl-1H-pyrrol-2-yl)ethyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4994621
• LogD (pH = 7.4): 2.49951
• Log P: 2.4995105
• Molar Refractivity: 96.0511 cm^3
• Polarizability: 31.633507 Å^3
• Polar Surface Area: 47.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.28
• LOG S: -4.07
• Polar Surface Area: 47.15 Å^2
• Rotatable Bonds: 6