4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase ID: 750575
• Molecular Formular: C14H17N7S
• Molecular Mass: 315.39668
• Monoisotopic Mass: 315.12661458
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: Nc1nc2[nH]ncc2c(n1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C14H17N7S/c15-14-17-12-11(8-16-19-12)13(18-14)21-5-3-20(4-6-21)9-10-2-1-7-22-10/h1-2,7-8H,3-6,9H2,(H3,15,16,17,18,19)
• InChIKey: ZTSILNMTWAIACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-[4-(2-thienylmethyl)-1-piperazinyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.114125
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.73300225
• LogD (pH = 7.4): 1.1136696
• Log P: 1.3948272
• Molar Refractivity: 89.6311 cm^3
• Polarizability: 32.72963 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -1.81
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 3