N4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 687331
• Molecular Formular: C15H16N6
• Molecular Mass: 280.32774
• Monoisotopic Mass: 280.14364454
• SMILES: c1(nc(nc2c1cn[nH]2)N)NC1c2c(CCC1)cccc2
• Canonical SMILES: Nc1nc(NC2CCCc3c2cccc3)c2c(n1)[nH]nc2
• InChI: InChI=1S/C15H16N6/c16-15-19-13(11-8-17-21-14(11)20-15)18-12-7-3-5-9-4-1-2-6-10(9)12/h1-2,4,6,8,12H,3,5,7H2,(H4,16,17,18,19,20,21)
• InChIKey: PMBVBMOAXHCTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7019224
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3887134
• LogD (pH = 7.4): 1.763604
• Log P: 2.3706212
• Molar Refractivity: 84.6381 cm^3
• Polarizability: 30.612717 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.24
• LOG S: -4.01
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2