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

• ChemBase ID: 488878
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c12c(c(nc(n2)C)NC(CCn2cncc2)c2ccccc2)c(nn1C)C
• Canonical SMILES: Cc1nc(NC(c2ccccc2)CCn2ccnc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C20H23N7/c1-14-18-19(22-15(2)23-20(18)26(3)25-14)24-17(16-7-5-4-6-8-16)9-11-27-12-10-21-13-27/h4-8,10,12-13,17H,9,11H2,1-3H3,(H,22,23,24)
• InChIKey: UYROBJNUWCBJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.434495
• Molar Refractivity: 118.7179 cm^3
• Polarizability: 40.059036 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.828892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7836636
• LogD (pH = 7.4): 2.3584597

供应商提供(Chembridge)

• Log P: 2.19
• LOG S: -3.71
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1