1,3,6-trimethyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 830423
• Molecular Formular: C15H21N7
• Molecular Mass: 299.37414
• Monoisotopic Mass: 299.18584371
• SMILES: c12c(c(nc(n2)C)NC(c2n(ncc2)C)CC)c(nn1C)C
• Canonical SMILES: CCC(c1ccnn1C)Nc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C15H21N7/c1-6-11(12-7-8-16-21(12)4)19-14-13-9(2)20-22(5)15(13)18-10(3)17-14/h7-8,11H,6H2,1-5H3,(H,17,18,19)
• InChIKey: MSMFPASEKVCHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,3,6-trimethyl-N-[1-(2-methylpyrazol-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,3,6-trimethyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.10111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4462206
• LogD (pH = 7.4): 1.576321
• Log P: 1.5782619
• Molar Refractivity: 109.9655 cm^3
• Polarizability: 32.302574 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.35
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4