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

• ChemBase ID: 488152
• Molecular Formular: C15H19N7
• Molecular Mass: 297.35826
• Monoisotopic Mass: 297.17019364
• SMILES: c12c(c(nc(n2)C)NC(Cc2nccnc2)C)c(nn1C)C
• Canonical SMILES: CC(Nc1nc(C)nc2c1c(C)nn2C)Cc1nccnc1
• InChI: InChI=1S/C15H19N7/c1-9(7-12-8-16-5-6-17-12)18-14-13-10(2)21-22(4)15(13)20-11(3)19-14/h5-6,8-9H,7H2,1-4H3,(H,18,19,20)
• InChIKey: ZMXVTNNUPMPGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,3,6-trimethyl-N-[1-(pyrazin-2-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,3,6-trimethyl-N-[1-methyl-2-(2-pyrazinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.412264
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7487417
• LogD (pH = 7.4): 0.74905115
• Log P: 0.7490551
• Molar Refractivity: 96.524 cm^3
• Polarizability: 31.867107 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -1.98
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4