N-methyl-2-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)ethane-1-sulfonamide

• ChemBase ID: 688184
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: n1(ncc(c1)c1nc(ncc1)NCCS(=O)(=O)NC)c1c(C)cccc1
• Canonical SMILES: CNS(=O)(=O)CCNc1nccc(n1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C17H20N6O2S/c1-13-5-3-4-6-16(13)23-12-14(11-21-23)15-7-8-19-17(22-15)20-9-10-26(24,25)18-2/h3-8,11-12,18H,9-10H2,1-2H3,(H,19,20,22)
• InChIKey: IJFVZXISYFARST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)ethane-1-sulfonamide
• IUPAC Traditional name: N-methyl-2-({4-[1-(2-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)ethanesulfonamide
• Synonyms: N-methyl-2-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}amino)ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.562549
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5004487
• LogD (pH = 7.4): 1.5026511
• Log P: 1.502706
• Molar Refractivity: 102.1476 cm^3
• Polarizability: 40.30789 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.71
• LOG S: -4.23
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6