1,3,6-trimethyl-N-(2-phenylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 540617
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c12c(c(nc(n2)C)NCC(c2ccccc2)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NCC(c2ccccc2)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H21N5/c1-11(14-8-6-5-7-9-14)10-18-16-15-12(2)21-22(4)17(15)20-13(3)19-16/h5-9,11H,10H2,1-4H3,(H,18,19,20)
• InChIKey: WNBXEUSMDBVCAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-N-(2-phenylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,3,6-trimethyl-N-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,3,6-trimethyl-N-(2-phenylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.02147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1110935
• LogD (pH = 7.4): 3.1114004
• Log P: 3.1114042
• Molar Refractivity: 101.4684 cm^3
• Polarizability: 33.662033 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -4.1
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4