N2-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase ID: 473841
• Molecular Formular: C18H18N8
• Molecular Mass: 346.38912
• Monoisotopic Mass: 346.16544262
• SMILES: c12nc(nc(c1cnn2C)NCCNc1cnccc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCNc1cccnc1)c1ccncc1
• InChI: InChI=1S/C18H18N8/c1-26-18-15(12-23-26)17(22-10-9-21-14-3-2-6-20-11-14)24-16(25-18)13-4-7-19-8-5-13/h2-8,11-12,21H,9-10H2,1H3,(H,22,24,25)
• InChIKey: SIHPPYZPDXUHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine
• Synonyms: N-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N'-3-pyridinyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.412638
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.9752966
• LogD (pH = 7.4): 1.2513298
• Log P: 1.2567807
• Molar Refractivity: 123.7934 cm^3
• Polarizability: 37.988457 Å^3
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.86
• LOG S: -2.3
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 6