N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 382757
• Molecular Formular: C17H18N8
• Molecular Mass: 334.37842
• Monoisotopic Mass: 334.16544262
• SMILES: c12nc(nc(c1cnn2C)NCCCn1cncc1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCn1cncc1)c1cccnc1
• InChI: InChI=1S/C17H18N8/c1-24-17-14(11-21-24)16(20-6-3-8-25-9-7-19-12-25)22-15(23-17)13-4-2-5-18-10-13/h2,4-5,7,9-12H,3,6,8H2,1H3,(H,20,22,23)
• InChIKey: FIVZMEPJILCIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.171484
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.39800704
• LogD (pH = 7.4): 0.98062766
• Log P: 1.0567881
• Molar Refractivity: 118.4734 cm^3
• Polarizability: 36.322712 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.02
• LOG S: -3.09
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6