5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-imidazol-2-yl}-2-(propylsulfanyl)pyrimidine

• ChemBase ID: 757208
• Molecular Formular: C16H19N5S2
• Molecular Mass: 345.48556
• Monoisotopic Mass: 345.10818763
• SMILES: c1(n(ccn1)CCc1c(ncs1)C)c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)c1nccn1CCc1scnc1C
• InChI: InChI=1S/C16H19N5S2/c1-3-8-22-16-18-9-13(10-19-16)15-17-5-7-21(15)6-4-14-12(2)20-11-23-14/h5,7,9-11H,3-4,6,8H2,1-2H3
• InChIKey: CSSGSRICUFENBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-imidazol-2-yl}-2-(propylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazol-2-yl}-2-(propylsulfanyl)pyrimidine
• Synonyms: 5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-imidazol-2-yl}-2-(propylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8168316
• LogD (pH = 7.4): 3.1893206
• Log P: 3.198004
• Molar Refractivity: 106.7641 cm^3
• Polarizability: 36.87771 Å^3
• Polar Surface Area: 56.49 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: 2.77
• LOG S: -4.08
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 7