1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)azepane

• ChemBase ID: 602202
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CCCCCC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCCCCC1)S(=O)(=O)C
• InChI: InChI=1S/C12H19N3O2S/c1-10-13-9-11(18(2,16)17)12(14-10)15-7-5-3-4-6-8-15/h9H,3-8H2,1-2H3
• InChIKey: YOHLSIJRMKSFNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)azepane
• IUPAC Traditional name: 1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)azepane
• Synonyms: 1-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.545092
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4554436
• LogD (pH = 7.4): 1.4556799
• Log P: 1.455683
• Molar Refractivity: 72.8354 cm^3
• Polarizability: 27.77655 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.86
• LOG S: -3.63
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 2