N3-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase ID: 729963
• Molecular Formular: C19H20N8
• Molecular Mass: 360.4157
• Monoisotopic Mass: 360.18109268
• SMILES: c12nc(nc(c1cnn2C)NCCCNc1cnccc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCNc1cccnc1)c1ccncc1
• InChI: InChI=1S/C19H20N8/c1-27-19-16(13-24-27)18(25-17(26-19)14-5-10-20-11-6-14)23-9-3-8-22-15-4-2-7-21-12-15/h2,4-7,10-13,22H,3,8-9H2,1H3,(H,23,25,26)
• InChIKey: QYQWXHGYBABHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC Traditional name: N3-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• Synonyms: N-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N'-3-pyridinyl-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.23438
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0152868
• LogD (pH = 7.4): 1.3233745
• Log P: 1.3298362
• Molar Refractivity: 128.6588 cm^3
• Polarizability: 39.831276 Å^3
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.45
• LOG S: -2.75
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 7