1,6-dimethyl-N-(4-phenylbutyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 776808
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c12c(c(nc(n1)C)NCCCCc1ccccc1)cnn2C
• Canonical SMILES: Cc1nc(NCCCCc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H21N5/c1-13-20-16(15-12-19-22(2)17(15)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,18,20,21)
• InChIKey: FWKXYRSVFUSHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.21
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.35

JChem

• Molar Refractivity: 101.6073 cm^3
• Polarizability: 33.745197 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.612816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3699377
• LogD (pH = 7.4): 3.3702502
• Log P: 3.370254