4-(3-butoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase ID: 597510
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: n1c2c(c(nc1N)c1cc(OCCCC)ccc1)cn[nH]2
• Canonical SMILES: CCCCOc1cccc(c1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C15H17N5O/c1-2-3-7-21-11-6-4-5-10(8-11)13-12-9-17-20-14(12)19-15(16)18-13/h4-6,8-9H,2-3,7H2,1H3,(H3,16,17,18,19,20)
• InChIKey: RWSIJYSZMLOVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-butoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 4-(3-butoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-(3-butoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.287511
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7893074
• LogD (pH = 7.4): 2.7839668
• Log P: 2.789423
• Molar Refractivity: 82.4374 cm^3
• Polarizability: 32.33414 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -3.38
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 5