N-[1-(4-methanesulfonylphenyl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 550568
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)c2cnc(nc2)NC)C)cc1)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)NC(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H18N4O3S/c1-10(11-4-6-13(7-5-11)23(3,21)22)19-14(20)12-8-17-15(16-2)18-9-12/h4-10H,1-3H3,(H,19,20)(H,16,17,18)
• InChIKey: UZHGWSNGZLXMMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methanesulfonylphenyl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(4-methanesulfonylphenyl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: 2-(methylamino)-N-{1-[4-(methylsulfonyl)phenyl]ethyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748408
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2568766
• LogD (pH = 7.4): 0.25697127
• Log P: 0.25697264
• Molar Refractivity: 89.8722 cm^3
• Polarizability: 33.65651 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.42
• LOG S: -2.59
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 5