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

• ChemBase ID: 480781
• Molecular Formular: C15H19N5S2
• Molecular Mass: 333.47486
• Monoisotopic Mass: 333.10818763
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(sc1)CSC)C
• Canonical SMILES: CSCc1scc(n1)CNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C15H19N5S2/c1-9-5-13(20-15(17-9)10(2)11(3)19-20)16-6-12-7-22-14(18-12)8-21-4/h5,7,16H,6,8H2,1-4H3
• InChIKey: JBFPZCPTMNSBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.192205
• LogD (pH = 7.4): 2.192576
• Log P: 2.1925807
• Molar Refractivity: 103.6646 cm^3
• Polarizability: 34.77633 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -4.29
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 5