N4-(pyridin-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 629019
• Molecular Formular: C11H11N7
• Molecular Mass: 241.25194
• Monoisotopic Mass: 241.10759339
• SMILES: n1c2c(c(nc1N)NCc1cnccc1)cn[nH]2
• Canonical SMILES: Nc1nc(NCc2cccnc2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C11H11N7/c12-11-16-9(8-6-15-18-10(8)17-11)14-5-7-2-1-3-13-4-7/h1-4,6H,5H2,(H4,12,14,15,16,17,18)
• InChIKey: RUEIGALLDKVLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(pyridin-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-(pyridin-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-(3-pyridinylmethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.961698
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.014734592
• LogD (pH = 7.4): 0.1394421
• Log P: 0.1641558
• Molar Refractivity: 70.2994 cm^3
• Polarizability: 25.005993 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.77
• LOG S: -0.32
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 3