5-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-2-(propylsulfanyl)pyrimidine

• ChemBase ID: 855684
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: c1(n(Cc2cn(nc2)CC)ccn1)c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)c1nccn1Cc1cnn(c1)CC
• InChI: InChI=1S/C16H20N6S/c1-3-7-23-16-18-9-14(10-19-16)15-17-5-6-21(15)11-13-8-20-22(4-2)12-13/h5-6,8-10,12H,3-4,7,11H2,1-2H3
• InChIKey: RSRKUNQBYJBIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-2-(propylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{1-[(1-ethylpyrazol-4-yl)methyl]imidazol-2-yl}-2-(propylsulfanyl)pyrimidine
• Synonyms: 5-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-2-(propylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4086845
• LogD (pH = 7.4): 2.7633877
• Log P: 2.7714083
• Molar Refractivity: 115.9667 cm^3
• Polarizability: 35.992046 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -3.43
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 7