3-(4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-1,2-benzothiazole

• ChemBase ID: 723094
• Molecular Formular: C18H19N7S
• Molecular Mass: 365.45536
• Monoisotopic Mass: 365.14226464
• SMILES: c12c(nc(nc1N1CCN(c3nsc4c3cccc4)CC1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCN(CC2)c2nsc3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19N7S/c1-12-20-16-14(11-19-23(16)2)17(21-12)24-7-9-25(10-8-24)18-13-5-3-4-6-15(13)26-22-18/h3-6,11H,7-10H2,1-2H3
• InChIKey: FKFFBNZDQHUYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-1,2-benzothiazole
• IUPAC Traditional name: 3-(4-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-1,2-benzothiazole
• Synonyms: 4-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4230647
• LogD (pH = 7.4): 3.5685737
• Log P: 3.570783
• Molar Refractivity: 116.3099 cm^3
• Polarizability: 39.506042 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -5.84
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2