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

• ChemBase ID: 783942
• Molecular Formular: C17H25N7
• Molecular Mass: 327.4273
• Monoisotopic Mass: 327.21714384
• SMILES: c12c(c(nc(n2)C)NC(Cn2cncc2)C(C)(C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NC(C(C)(C)C)Cn2ccnc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H25N7/c1-11-14-15(19-12(2)20-16(14)23(6)22-11)21-13(17(3,4)5)9-24-8-7-18-10-24/h7-8,10,13H,9H2,1-6H3,(H,19,20,21)
• InChIKey: KQCHUSJAJBKAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.234932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5035123
• LogD (pH = 7.4): 2.217257
• Log P: 2.2936454
• Molar Refractivity: 107.3822 cm^3
• Polarizability: 35.992 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.23
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5