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

• ChemBase ID: 404244
• Molecular Formular: C14H24N6
• Molecular Mass: 276.38056
• Monoisotopic Mass: 276.2062448
• SMILES: c12c(c(nc(n2)C)NCCN(CC)CC)c(nn1C)C
• Canonical SMILES: CCN(CCNc1nc(C)nc2c1c(C)nn2C)CC
• InChI: InChI=1S/C14H24N6/c1-6-20(7-2)9-8-15-13-12-10(3)18-19(5)14(12)17-11(4)16-13/h6-9H2,1-5H3,(H,15,16,17)
• InChIKey: PDOSMYTZIGOKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(diethylamino)ethyl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,N-diethyl-N'-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 18.587353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9686356
• LogD (pH = 7.4): -0.436073
• Log P: 1.4307986
• Molar Refractivity: 95.1455 cm^3
• Polarizability: 31.18937 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -1.64
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6