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

• ChemBase ID: 846302
• Molecular Formular: C9H12N6S
• Molecular Mass: 236.29678
• Monoisotopic Mass: 236.08441541
• SMILES: c1(nc(nc2c1cn[nH]2)N)NC1CCSC1
• Canonical SMILES: Nc1nc(NC2CSCC2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C9H12N6S/c10-9-13-7(12-5-1-2-16-4-5)6-3-11-15-8(6)14-9/h3,5H,1-2,4H2,(H4,10,11,12,13,14,15)
• InChIKey: OOYIJGJSCGSPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7247252
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7120138
• LogD (pH = 7.4): -0.32556772
• Log P: 0.29414815
• Molar Refractivity: 67.5854 cm^3
• Polarizability: 24.181963 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: 1.34
• LOG S: -2.07
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2