N-{3-[(6-ethylpyrimidin-4-yl)amino]propyl}-4-methylbenzene-1-sulfonamide

• ChemBase ID: 731498
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNc1ncnc(c1)CC
• Canonical SMILES: CCc1ncnc(c1)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H22N4O2S/c1-3-14-11-16(19-12-18-14)17-9-4-10-20-23(21,22)15-7-5-13(2)6-8-15/h5-8,11-12,20H,3-4,9-10H2,1-2H3,(H,17,18,19)
• InChIKey: BVKQNZSFOPBDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(6-ethylpyrimidin-4-yl)amino]propyl}-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-{3-[(6-ethylpyrimidin-4-yl)amino]propyl}-4-methylbenzenesulfonamide
• Synonyms: N-{3-[(6-ethylpyrimidin-4-yl)amino]propyl}-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6121085
• LogD (pH = 7.4): 2.1395721
• Log P: 2.153686
• Molar Refractivity: 93.4982 cm^3
• Polarizability: 35.44436 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -4.27
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7