5-[1-(3,4-dihydro-2H-1-benzopyran-3-yl)-1H-imidazol-2-yl]-2-(ethylsulfanyl)pyrimidine

• ChemBase ID: 582394
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c1(n(C2Cc3c(OC2)cccc3)ccn1)c1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)c1nccn1C1COc2c(C1)cccc2
• InChI: InChI=1S/C18H18N4OS/c1-2-24-18-20-10-14(11-21-18)17-19-7-8-22(17)15-9-13-5-3-4-6-16(13)23-12-15/h3-8,10-11,15H,2,9,12H2,1H3
• InChIKey: RGXUFCDVEUPGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3,4-dihydro-2H-1-benzopyran-3-yl)-1H-imidazol-2-yl]-2-(ethylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-[1-(3,4-dihydro-2H-1-benzopyran-3-yl)imidazol-2-yl]-2-(ethylsulfanyl)pyrimidine
• Synonyms: 5-[1-(3,4-dihydro-2H-chromen-3-yl)-1H-imidazol-2-yl]-2-(ethylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1249883
• LogD (pH = 7.4): 3.4755826
• Log P: 3.4834502
• Molar Refractivity: 106.7101 cm^3
• Polarizability: 37.295425 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.34
• LOG S: -4.52
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4