6-methyl-2-(2-{2-[4-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}ethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 495046
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(n(ccn1)CCc1[nH]c(=O)cc(n1)C)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1nccn1CCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H18N4OS/c1-12-11-16(22)20-15(19-12)7-9-21-10-8-18-17(21)13-3-5-14(23-2)6-4-13/h3-6,8,10-11H,7,9H2,1-2H3,(H,19,20,22)
• InChIKey: HMAOERJWJMUQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(2-{2-[4-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}ethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-(2-{2-[4-(methylsulfanyl)phenyl]imidazol-1-yl}ethyl)-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-(2-{2-[4-(methylthio)phenyl]-1H-imidazol-1-yl}ethyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.244615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7628123
• LogD (pH = 7.4): 2.335517
• Log P: 2.3627698
• Molar Refractivity: 105.0791 cm^3
• Polarizability: 36.066593 Å^3
• Polar Surface Area: 59.28 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: 2.26
• LOG S: -3.51
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 5