4-(4,6-dimethylpyrimidin-2-yl)-N-(4-methanesulfonylphenyl)piperazine-1-carboxamide

• ChemBase ID: 686891
• Molecular Formular: C18H23N5O3S
• Molecular Mass: 389.47192
• Monoisotopic Mass: 389.15216062
• SMILES: c1(N2CCN(C(=O)Nc3ccc(S(=O)(=O)C)cc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cc(n1)C)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N5O3S/c1-13-12-14(2)20-17(19-13)22-8-10-23(11-9-22)18(24)21-15-4-6-16(7-5-15)27(3,25)26/h4-7,12H,8-11H2,1-3H3,(H,21,24)
• InChIKey: JNOGQBITBFGARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,6-dimethylpyrimidin-2-yl)-N-(4-methanesulfonylphenyl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(4,6-dimethylpyrimidin-2-yl)-N-(4-methanesulfonylphenyl)piperazine-1-carboxamide
• Synonyms: 4-(4,6-dimethylpyrimidin-2-yl)-N-[4-(methylsulfonyl)phenyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.557118
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.80985636
• LogD (pH = 7.4): 0.9197219
• Log P: 0.9213271
• Molar Refractivity: 105.7366 cm^3
• Polarizability: 39.638153 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -3.28
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3