5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 484999
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: N1(C(=O)c2cnc(nc2)SC)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C18H22N4OS/c1-13-6-4-5-7-16(13)21-8-9-22(14(2)12-21)17(23)15-10-19-18(24-3)20-11-15/h4-7,10-11,14H,8-9,12H2,1-3H3
• InChIKey: ZGGBHZPNXFZNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• Synonyms: 5-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-2-(methylthio)pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -3.34
• Polar Surface Area: 49.33 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3145096
• LogD (pH = 7.4): 3.3228598
• Log P: 3.3229673
• Molar Refractivity: 100.3076 cm^3
• Polarizability: 37.271652 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3