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

• ChemBase ID: 817462
• Molecular Formular: C15H23N5
• Molecular Mass: 273.37662
• Monoisotopic Mass: 273.19534576
• SMILES: c12c(c(nc(n1)C)NCC1(CCC1)CCC)cnn2C
• Canonical SMILES: CCCC1(CCC1)CNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C15H23N5/c1-4-6-15(7-5-8-15)10-16-13-12-9-17-20(3)14(12)19-11(2)18-13/h9H,4-8,10H2,1-3H3,(H,16,18,19)
• InChIKey: ZORSVJWZTLBYKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.200642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7612543
• LogD (pH = 7.4): 2.9744334
• Log P: 2.9779654
• Molar Refractivity: 93.1808 cm^3
• Polarizability: 30.855804 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -4.07
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5