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

• ChemBase ID: 851112
• Molecular Formular: C13H18N6S
• Molecular Mass: 290.38722
• Monoisotopic Mass: 290.13136561
• SMILES: c12c(c(nn2C)C)sc(n1)NCCCn1c(ncc1)C
• Canonical SMILES: Cc1nccn1CCCNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C13H18N6S/c1-9-11-12(18(3)17-9)16-13(20-11)15-5-4-7-19-8-6-14-10(19)2/h6,8H,4-5,7H2,1-3H3,(H,15,16)
• InChIKey: NFNQWCAYPFBLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.089084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08272606
• LogD (pH = 7.4): 0.6857137
• Log P: 0.93069434
• Molar Refractivity: 91.7394 cm^3
• Polarizability: 30.061491 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: 1.35
• LOG S: -2.47
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5