5-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase ID: 618593
• Molecular Formular: C14H16N6S
• Molecular Mass: 300.38204
• Monoisotopic Mass: 300.11571554
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: CCc1cc(N2CCc3c(C2)sc(n3)N)n2c(n1)ccn2
• InChI: InChI=1S/C14H16N6S/c1-2-9-7-13(20-12(17-9)3-5-16-20)19-6-4-10-11(8-19)21-14(15)18-10/h3,5,7H,2,4,6,8H2,1H3,(H2,15,18)
• InChIKey: KUKWRHSVPBJGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC Traditional name: 5-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• Synonyms: 5-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.085657
• LogD (pH = 7.4): 2.1224635
• Log P: 2.1229548
• Molar Refractivity: 93.1845 cm^3
• Polarizability: 30.375591 Å^3
• Polar Surface Area: 72.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.750576

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -2.65
• Polar Surface Area: 72.34 Å^2
• Rotatable Bonds: 2