N-[3-(1,3-benzothiazol-2-yl)propyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 851685
• Molecular Formular: C17H18N6S
• Molecular Mass: 338.43002
• Monoisotopic Mass: 338.13136561
• SMILES: c12c(c(nc(n1)C)NCCCc1nc3c(s1)cccc3)cnn2C
• Canonical SMILES: Cc1nc(NCCCc2nc3c(s2)cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H18N6S/c1-11-20-16(12-10-19-23(2)17(12)21-11)18-9-5-8-15-22-13-6-3-4-7-14(13)24-15/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,20,21)
• InChIKey: IGXKWLNFWJFZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzothiazol-2-yl)propyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(1,3-benzothiazol-2-yl)propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)propyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.585384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.97882
• LogD (pH = 7.4): 2.9800153
• Log P: 2.9800305
• Molar Refractivity: 107.5024 cm^3
• Polarizability: 37.180923 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -6.01
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5