N-[2-(dimethylamino)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 844589
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: n12c(nc(cc1NCCN(C)C)c1ccccc1)ccn2
• Canonical SMILES: CN(CCNc1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C16H19N5/c1-20(2)11-10-17-16-12-14(13-6-4-3-5-7-13)19-15-8-9-18-21(15)16/h3-9,12,17H,10-11H2,1-2H3
• InChIKey: NYJQLCKUYDTBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N,N-dimethyl-N'-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88084114
• LogD (pH = 7.4): 0.7563676
• Log P: 2.266762
• Molar Refractivity: 96.004 cm^3
• Polarizability: 33.40689 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -2.23
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 5