5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 546567
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S(=O)(=O)(CCN1CCN(C(=O)c2cnc(nc2)c2ccncc2)CC1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C17H21N5O3S/c1-26(24,25)11-10-21-6-8-22(9-7-21)17(23)15-12-19-16(20-13-15)14-2-4-18-5-3-14/h2-5,12-13H,6-11H2,1H3
• InChIKey: XYCFZUSLAJMEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• Synonyms: 5-({4-[2-(methylsulfonyl)ethyl]-1-piperazinyl}carbonyl)-2-(4-pyridinyl)pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0
• Log P: -1.68
• LOG S: -1.81
• Polar Surface Area: 96.36 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.0592463
• LogD (pH = 7.4): -0.98871195
• Log P: -0.98773855
• Molar Refractivity: 108.9658 cm^3
• Polarizability: 38.649582 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 5