4-(dimethyl-1,2-oxazol-4-yl)-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 458903
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: c1(c2nc(ncc2)SC)c(onc1C)C
• Canonical SMILES: CSc1nccc(n1)c1c(C)noc1C
• InChI: InChI=1S/C10H11N3OS/c1-6-9(7(2)14-13-6)8-4-5-11-10(12-8)15-3/h4-5H,1-3H3
• InChIKey: CXJNTWDINDTASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethyl-1,2-oxazol-4-yl)-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-(dimethyl-1,2-oxazol-4-yl)-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-(3,5-dimethyl-4-isoxazolyl)-2-(methylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.0852904
• Log P: 2.0852911
• Molar Refractivity: 61.3746 cm^3
• Polarizability: 23.925268 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0852356

供应商提供(Chembridge)

• Log P: 1.08
• LOG S: -1.74
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0