4-[3-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]-1,3-thiazol-2-amine

• ChemBase ID: 660919
• Molecular Formular: C13H16N6S
• Molecular Mass: 288.37134
• Monoisotopic Mass: 288.11571554
• SMILES: n12c(nc(cc1NCCCc1nc(sc1)N)C)ccn2
• Canonical SMILES: Cc1cc(NCCCc2csc(n2)N)n2c(n1)ccn2
• InChI: InChI=1S/C13H16N6S/c1-9-7-12(19-11(17-9)4-6-16-19)15-5-2-3-10-8-20-13(14)18-10/h4,6-8,15H,2-3,5H2,1H3,(H2,14,18)
• InChIKey: ROSDTXUMJQQNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[3-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]-1,3-thiazol-2-amine
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.95753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.102056
• LogD (pH = 7.4): 1.1908808
• Log P: 1.1921477
• Molar Refractivity: 90.7391 cm^3
• Polarizability: 29.26097 Å^3
• Polar Surface Area: 81.13 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: 1.85
• LOG S: -2.88
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 5