1,3-dimethyl-N-(4-phenylbutyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 760556
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: n1n(c2c(c1C)c(ncn2)NCCCCc1ccccc1)C
• Canonical SMILES: Cc1nn(c2c1c(NCCCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C17H21N5/c1-13-15-16(19-12-20-17(15)22(2)21-13)18-11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,18,19,20)
• InChIKey: DYPLNZWONPKZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.191223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0919254
• LogD (pH = 7.4): 2.9285028
• Log P: 2.964813
• Molar Refractivity: 101.5744 cm^3
• Polarizability: 33.744026 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -4.56
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6