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

• ChemBase ID: 378389
• Molecular Formular: C14H18N6S
• Molecular Mass: 302.39792
• Monoisotopic Mass: 302.13136561
• SMILES: n12c(nc(cc1NCCCc1nc(sc1)N)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCCc1csc(n1)N)C
• InChI: InChI=1S/C14H18N6S/c1-9-6-12(20-13(17-9)7-10(2)19-20)16-5-3-4-11-8-21-14(15)18-11/h6-8,16H,3-5H2,1-2H3,(H2,15,18)
• InChIKey: JLWRAAWDYWEGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.38
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 2.31

JChem

• Molar Refractivity: 95.3306 cm^3
• Polarizability: 31.017147 Å^3
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.95753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2330885
• LogD (pH = 7.4): 1.3222467
• Log P: 1.3235179