1,3-dimethyl-N-[3-(pyridin-4-yl)propyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 866019
• Molecular Formular: C14H17N5S
• Molecular Mass: 287.38328
• Monoisotopic Mass: 287.12046657
• SMILES: c12c(c(nn2C)C)sc(n1)NCCCc1ccncc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCCc1ccncc1)C
• InChI: InChI=1S/C14H17N5S/c1-10-12-13(19(2)18-10)17-14(20-12)16-7-3-4-11-5-8-15-9-6-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
• InChIKey: YLLZUCKRDYCXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[3-(pyridin-4-yl)propyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[3-(pyridin-4-yl)propyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-(3-pyridin-4-ylpropyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.141421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7289622
• LogD (pH = 7.4): 2.0729043
• Log P: 2.0807736
• Molar Refractivity: 92.3045 cm^3
• Polarizability: 30.567251 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -1.96
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5