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

• ChemBase ID: 864983
• Molecular Formular: C14H17N5S
• Molecular Mass: 287.38328
• Monoisotopic Mass: 287.12046657
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H17N5S/c1-4-11(10-5-7-15-8-6-10)16-14-17-13-12(20-14)9(2)18-19(13)3/h5-8,11H,4H2,1-3H3,(H,16,17)
• InChIKey: QROGGMRMAXNTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.639698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1779408
• LogD (pH = 7.4): 2.285039
• Log P: 2.2866411
• Molar Refractivity: 91.8913 cm^3
• Polarizability: 30.640423 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -1.99
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4