4-(2-{2-[2-(ethylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)phenol

• ChemBase ID: 760397
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(n(ccn1)CCc1ccc(cc1)O)c1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)c1nccn1CCc1ccc(cc1)O
• InChI: InChI=1S/C17H18N4OS/c1-2-23-17-19-11-14(12-20-17)16-18-8-10-21(16)9-7-13-3-5-15(22)6-4-13/h3-6,8,10-12,22H,2,7,9H2,1H3
• InChIKey: DKMZJMIOVNRRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{2-[2-(ethylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)phenol
• IUPAC Traditional name: 4-(2-{2-[2-(ethylsulfanyl)pyrimidin-5-yl]imidazol-1-yl}ethyl)phenol
• Synonyms: 4-(2-{2-[2-(ethylthio)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.228289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0694034
• LogD (pH = 7.4): 3.4400017
• Log P: 3.4493139
• Molar Refractivity: 104.5266 cm^3
• Polarizability: 36.110493 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -3.41
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6