1,3-dimethyl-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 393562
• Molecular Formular: C13H15N5S
• Molecular Mass: 273.3567
• Monoisotopic Mass: 273.10481651
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1ccncc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCc1ccncc1)C
• InChI: InChI=1S/C13H15N5S/c1-9-11-12(18(2)17-9)16-13(19-11)15-8-5-10-3-6-14-7-4-10/h3-4,6-7H,5,8H2,1-2H3,(H,15,16)
• InChIKey: WNDPVKSWNLUEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[2-(pyridin-4-yl)ethyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-(2-pyridin-4-ylethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.344702
• LogD (pH = 7.4): 1.630384
• Log P: 1.6362048
• Molar Refractivity: 87.7035 cm^3
• Polarizability: 28.72829 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: 1.87
• LOG S: -1.49
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4