4-[3-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)propyl]-1,3-thiazol-2-amine

• ChemBase ID: 844862
• Molecular Formular: C12H16N6S2
• Molecular Mass: 308.42564
• Monoisotopic Mass: 308.08778654
• SMILES: c12c(c(nn2C)C)sc(n1)NCCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H16N6S2/c1-7-9-10(18(2)17-7)16-12(20-9)14-5-3-4-8-6-19-11(13)15-8/h6H,3-5H2,1-2H3,(H2,13,15)(H,14,16)
• InChIKey: OCZNIRJANFTMAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)propyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[3-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)propyl]-1,3-thiazol-2-amine
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.132444
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.595898
• LogD (pH = 7.4): 1.6852056
• Log P: 1.6864787
• Molar Refractivity: 93.4197 cm^3
• Polarizability: 30.431501 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.95
• LOG S: -3.12
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5