1,3,5-trimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1H-pyrazole-4-sulfonamide

• ChemBase ID: 531475
• Molecular Formular: C18H22N6O2S
• Molecular Mass: 386.47128
• Monoisotopic Mass: 386.15249497
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: Cc1nc(ncc1C(NS(=O)(=O)c1c(C)nn(c1C)C)C)c1ccncc1
• InChI: InChI=1S/C18H22N6O2S/c1-11-16(10-20-18(21-11)15-6-8-19-9-7-15)12(2)23-27(25,26)17-13(3)22-24(5)14(17)4/h6-10,12,23H,1-5H3
• InChIKey: VDHPDXSFYABWOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 1,3,5-trimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrazole-4-sulfonamide
• Synonyms: 1,3,5-trimethyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-1H-pyrazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.289408
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1043808
• LogD (pH = 7.4): 1.1021824
• Log P: 1.1073031
• Molar Refractivity: 125.2986 cm^3
• Polarizability: 40.351093 Å^3
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.66
• LOG S: -3.44
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 4