2-{[5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]amino}-N-methylethane-1-sulfonamide

• ChemBase ID: 413547
• Molecular Formular: C12H18N6O3S
• Molecular Mass: 326.37472
• Monoisotopic Mass: 326.11610947
• SMILES: c1(c2nc(ncc2OC)NCCS(=O)(=O)NC)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NCCS(=O)(=O)NC
• InChI: InChI=1S/C12H18N6O3S/c1-13-22(19,20)7-6-14-12-15-8-10(21-3)11(17-12)9-4-5-16-18(9)2/h4-5,8,13H,6-7H2,1-3H3,(H,14,15,17)
• InChIKey: BDFXTWJPLPJRLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]amino}-N-methylethane-1-sulfonamide
• IUPAC Traditional name: 2-{[5-methoxy-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]amino}-N-methylethanesulfonamide
• Synonyms: 2-{[5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]amino}-N-methylethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.576057
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.90929884
• LogD (pH = 7.4): -0.90640694
• Log P: -0.906344
• Molar Refractivity: 93.9888 cm^3
• Polarizability: 32.616196 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.47
• LOG S: -1.98
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 6