1,3-dimethyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 865279
• Molecular Formular: C13H18N6S
• Molecular Mass: 290.38722
• Monoisotopic Mass: 290.13136561
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H18N6S/c1-4-6-19-7-5-14-10(19)8-15-13-16-12-11(20-13)9(2)17-18(12)3/h5,7H,4,6,8H2,1-3H3,(H,15,16)
• InChIKey: MBUSLQLNKVQFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[(1-propylimidazol-2-yl)methyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.886243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0857667
• LogD (pH = 7.4): 1.6060878
• Log P: 1.622919
• Molar Refractivity: 91.5565 cm^3
• Polarizability: 30.134579 Å^3
• Polar Surface Area: 60.56 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: 2.02
• LOG S: -3.04
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5