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

• ChemBase ID: 598763
• Molecular Formular: C11H12N6S
• Molecular Mass: 260.31818
• Monoisotopic Mass: 260.08441541
• SMILES: c1(nc(nc2c1cn[nH]2)N)NC(c1sccc1)C
• Canonical SMILES: Nc1nc(NC(c2cccs2)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C11H12N6S/c1-6(8-3-2-4-18-8)14-9-7-5-13-17-10(7)16-11(12)15-9/h2-6H,1H3,(H4,12,13,14,15,16,17)
• InChIKey: LSSCBXMTYSNXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.69873
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.73294866
• LogD (pH = 7.4): 1.10624
• Log P: 1.7112846
• Molar Refractivity: 73.765 cm^3
• Polarizability: 26.413963 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: 2.22
• LOG S: -2.99
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3