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

• ChemBase ID: 380592
• Molecular Formular: C15H22N8
• Molecular Mass: 314.38878
• Monoisotopic Mass: 314.19674274
• SMILES: c12c(c(nc(n2)C)NC(c2n(cnn2)C(C)C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NC(c2nncn2C(C)C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C15H22N8/c1-8(2)23-7-16-20-14(23)10(4)17-13-12-9(3)21-22(6)15(12)19-11(5)18-13/h7-8,10H,1-6H3,(H,17,18,19)
• InChIKey: WDMKJSAWHKDBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.317858
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.74684453
• LogD (pH = 7.4): 0.8735986
• Log P: 0.8754815
• Molar Refractivity: 103.2978 cm^3
• Polarizability: 33.282684 Å^3
• Polar Surface Area: 86.34 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: 0.87
• LOG S: -2.24
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 4