N4-(1-phenylcyclopropyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 415784
• Molecular Formular: C14H14N6
• Molecular Mass: 266.30116
• Monoisotopic Mass: 266.12799448
• SMILES: c1(nc(nc2c1cn[nH]2)N)NC1(CC1)c1ccccc1
• Canonical SMILES: Nc1nc(NC2(CC2)c2ccccc2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C14H14N6/c15-13-17-11(10-8-16-20-12(10)18-13)19-14(6-7-14)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,15,16,17,18,19,20)
• InChIKey: QQUHXOXVWRRODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(1-phenylcyclopropyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-(1-phenylcyclopropyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-(1-phenylcyclopropyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6823626
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8097296
• LogD (pH = 7.4): 1.1747693
• Log P: 1.7711614
• Molar Refractivity: 79.5571 cm^3
• Polarizability: 28.848759 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.61
• LOG S: -3.37
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3