N2-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase ID: 481821
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: n12c(nc(cc1NCCNc1cnccc1)CC)ccn2
• Canonical SMILES: CCc1cc(NCCNc2cccnc2)n2c(n1)ccn2
• InChI: InChI=1S/C15H18N6/c1-2-12-10-15(21-14(20-12)5-7-19-21)18-9-8-17-13-4-3-6-16-11-13/h3-7,10-11,17-18H,2,8-9H2,1H3
• InChIKey: ORHJEVIRHHAEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• Synonyms: (5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)[2-(3-pyridinylamino)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.82710934
• LogD (pH = 7.4): 1.0983876
• Log P: 1.1037743
• Molar Refractivity: 94.565 cm^3
• Polarizability: 30.645271 Å^3
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.88
• LOG S: -2.01
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 6