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

• ChemBase ID: 860915
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: n12c(nc(cc1NCCNc1cnccc1)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCCNc2cccnc2)n2c(n1)ccn2
• InChI: InChI=1S/C16H20N6/c1-2-4-13-11-16(22-15(21-13)6-8-20-22)19-10-9-18-14-5-3-7-17-12-14/h3,5-8,11-12,18-19H,2,4,9-10H2,1H3
• InChIKey: DNUHUFOVDSGHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• Synonyms: N-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-pyridin-3-ylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2716784
• LogD (pH = 7.4): 1.5429564
• Log P: 1.5483431
• Molar Refractivity: 99.166 cm^3
• Polarizability: 32.486057 Å^3
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -2.57
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 7