2-[4-(2-methanesulfonylethyl)piperazin-1-yl]-4-(pyridin-2-yl)pyrimidine

• ChemBase ID: 640254
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: c1(nc(c2ncccc2)ccn1)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: CS(=O)(=O)CCN1CCN(CC1)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C16H21N5O2S/c1-24(22,23)13-12-20-8-10-21(11-9-20)16-18-7-5-15(19-16)14-4-2-3-6-17-14/h2-7H,8-13H2,1H3
• InChIKey: WCJASVRTYDADEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methanesulfonylethyl)piperazin-1-yl]-4-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 2-[4-(2-methanesulfonylethyl)piperazin-1-yl]-4-(pyridin-2-yl)pyrimidine
• Synonyms: 2-{4-[2-(methylsulfonyl)ethyl]-1-piperazinyl}-4-(2-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.25925824
• LogD (pH = 7.4): 0.55909973
• Log P: 0.56463104
• Molar Refractivity: 93.4497 cm^3
• Polarizability: 37.598328 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.65
• LOG S: -0.46
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5