4-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperazin-2-one

• ChemBase ID: 400813
• Molecular Formular: C14H16N4O3S
• Molecular Mass: 320.36684
• Monoisotopic Mass: 320.09431139
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1nc2cc(ccc2c(n1)C)S(=O)(=O)C
• InChI: InChI=1S/C14H16N4O3S/c1-9-11-4-3-10(22(2,20)21)7-12(11)17-14(16-9)18-6-5-15-13(19)8-18/h3-4,7H,5-6,8H2,1-2H3,(H,15,19)
• InChIKey: XVKLTKYUJGZIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperazin-2-one
• IUPAC Traditional name: 4-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperazin-2-one
• Synonyms: 4-[4-methyl-7-(methylsulfonyl)quinazolin-2-yl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.187528
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.09334836
• LogD (pH = 7.4): -0.093239084
• Log P: -0.09323705
• Molar Refractivity: 82.6047 cm^3
• Polarizability: 32.804096 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.77
• LOG S: -1.33
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 2