5-ethyl-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 709697
• Molecular Formular: C15H19N5S2
• Molecular Mass: 333.47486
• Monoisotopic Mass: 333.10818763
• SMILES: n12c(nc(cc1NCCc1nc(sc1)CSC)CC)ccn2
• Canonical SMILES: CSCc1scc(n1)CCNc1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C15H19N5S2/c1-3-11-8-14(20-13(18-11)5-7-17-20)16-6-4-12-9-22-15(19-12)10-21-2/h5,7-9,16H,3-4,6,10H2,1-2H3
• InChIKey: NUJNORYBXQTIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-ethyl-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-ethyl-N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4851482
• LogD (pH = 7.4): 2.4853354
• Log P: 2.4853377
• Molar Refractivity: 103.3582 cm^3
• Polarizability: 34.853462 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -4.43
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 7