5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-imidazol-2-yl]-2-(ethylsulfanyl)pyrimidine

• ChemBase ID: 545573
• Molecular Formular: C18H18N4S
• Molecular Mass: 322.42732
• Monoisotopic Mass: 322.1252176
• SMILES: n1(c(c2cnc(nc2)SCC)ncc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCSc1ncc(cn1)c1nccn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H18N4S/c1-2-23-18-20-11-15(12-21-18)17-19-7-8-22(17)16-9-13-5-3-4-6-14(13)10-16/h3-8,11-12,16H,2,9-10H2,1H3
• InChIKey: ZRCBDKAXEJUNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-imidazol-2-yl]-2-(ethylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-[1-(2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]-2-(ethylsulfanyl)pyrimidine
• Synonyms: 5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-imidazol-2-yl]-2-(ethylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4869587
• LogD (pH = 7.4): 3.844407
• Log P: 3.8525348
• Molar Refractivity: 105.5255 cm^3
• Polarizability: 36.55197 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.68
• LOG S: -4.69
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4