4-({[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase ID: 750806
• Molecular Formular: C18H22N6O2S
• Molecular Mass: 386.47128
• Monoisotopic Mass: 386.15249497
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C18H22N6O2S/c1-4-24-13(3)17(12(2)23-24)16-9-10-20-18(22-16)21-11-14-5-7-15(8-6-14)27(19,25)26/h5-10H,4,11H2,1-3H3,(H2,19,25,26)(H,20,21,22)
• InChIKey: JVVPAQXKWAXJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-({[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino}methyl)benzenesulfonamide
• Synonyms: 4-({[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]amino}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217237
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6772509
• LogD (pH = 7.4): 1.6798525
• Log P: 1.6804787
• Molar Refractivity: 117.79 cm^3
• Polarizability: 41.274414 Å^3
• Polar Surface Area: 115.79 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: 0.99
• LOG S: -2.87
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 6