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

• ChemBase ID: 536862
• Molecular Formular: C10H10N6S
• Molecular Mass: 246.2916
• Monoisotopic Mass: 246.06876535
• SMILES: n1c2c(c(nc1N)NCc1cscc1)cn[nH]2
• Canonical SMILES: Nc1nc(NCc2cscc2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C10H10N6S/c11-10-14-8(7-4-13-16-9(7)15-10)12-3-6-1-2-17-5-6/h1-2,4-5H,3H2,(H4,11,12,13,14,15,16)
• InChIKey: NSCWARALPCMRKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.951761
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1579106
• LogD (pH = 7.4): 1.1491889
• Log P: 1.1622702
• Molar Refractivity: 69.5621 cm^3
• Polarizability: 24.577925 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: 1.91
• LOG S: -2.63
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3