N-[(5-chlorothiophen-2-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 708502
• Molecular Formular: C13H13ClN4S
• Molecular Mass: 292.78712
• Monoisotopic Mass: 292.05494512
• SMILES: n12c(nc(cc1NCc1sc(cc1)Cl)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1ccc(s1)Cl)C
• InChI: InChI=1S/C13H13ClN4S/c1-8-5-12(15-7-10-3-4-11(14)19-10)18-13(16-8)6-9(2)17-18/h3-6,15H,7H2,1-2H3
• InChIKey: HWJROMNOWSEOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8847923
• LogD (pH = 7.4): 2.8851724
• Log P: 2.8851771
• Molar Refractivity: 87.8709 cm^3
• Polarizability: 29.093872 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.45
• LOG S: -4.28
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 3