2-(butan-2-ylsulfanyl)-5-(4-phenyl-1H-imidazol-5-yl)pyrimidine

• ChemBase ID: 415324
• Molecular Formular: C17H18N4S
• Molecular Mass: 310.41662
• Monoisotopic Mass: 310.1252176
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1cnc(nc1)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)c1[nH]cnc1c1ccccc1)C
• InChI: InChI=1S/C17H18N4S/c1-3-12(2)22-17-18-9-14(10-19-17)16-15(20-11-21-16)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,20,21)
• InChIKey: XCPCGMRZINEAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-ylsulfanyl)-5-(4-phenyl-1H-imidazol-5-yl)pyrimidine
• IUPAC Traditional name: 5-(5-phenyl-3H-imidazol-4-yl)-2-(sec-butylsulfanyl)pyrimidine
• Synonyms: 2-(sec-butylthio)-5-(4-phenyl-1H-imidazol-5-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.256897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7398221
• LogD (pH = 7.4): 3.9238226
• Log P: 3.9269202
• Molar Refractivity: 91.9497 cm^3
• Polarizability: 37.797325 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.18
• LOG S: -5.89
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5