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

• ChemBase ID: 390143
• Molecular Formular: C14H19N7
• Molecular Mass: 285.34756
• Monoisotopic Mass: 285.17019364
• SMILES: c12c(c(nc(n2)C)NCC(n2cncc2)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NCC(n2ccnc2)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C14H19N7/c1-9(21-6-5-15-8-21)7-16-13-12-10(2)19-20(4)14(12)18-11(3)17-13/h5-6,8-9H,7H2,1-4H3,(H,16,17,18)
• InChIKey: QYMWZYKDALZVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.184778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34072062
• LogD (pH = 7.4): 0.914623
• Log P: 0.98538256
• Molar Refractivity: 93.9885 cm^3
• Polarizability: 30.47294 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: 0.69
• LOG S: -1.87
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4