N-methyl-2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethane-1-sulfonamide

• ChemBase ID: 661511
• Molecular Formular: C14H22N6O2S
• Molecular Mass: 338.42848
• Monoisotopic Mass: 338.15249497
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCCS(=O)(=O)NC
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCCS(=O)(=O)NC)C
• InChI: InChI=1S/C14H22N6O2S/c1-4-8-20-10-12(11(2)19-20)13-5-6-16-14(18-13)17-7-9-23(21,22)15-3/h5-6,10,15H,4,7-9H2,1-3H3,(H,16,17,18)
• InChIKey: PNEPJWLIEPPYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethane-1-sulfonamide
• IUPAC Traditional name: N-methyl-2-{[4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]amino}ethanesulfonamide
• Synonyms: N-methyl-2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinyl]amino}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.562466
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.33962306
• LogD (pH = 7.4): 0.34196988
• Log P: 0.34202668
• Molar Refractivity: 101.5122 cm^3
• Polarizability: 35.50049 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -2.78
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7