N-{3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]propyl}-4-methylbenzene-1-sulfonamide

• ChemBase ID: 776222
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNc1nc(nc(c1C)C)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNc1nc(N)nc(c1C)C
• InChI: InChI=1S/C16H23N5O2S/c1-11-5-7-14(8-6-11)24(22,23)19-10-4-9-18-15-12(2)13(3)20-16(17)21-15/h5-8,19H,4,9-10H2,1-3H3,(H3,17,18,20,21)
• InChIKey: PLNMKBMJKPJBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]propyl}-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-{3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]propyl}-4-methylbenzenesulfonamide
• Synonyms: N-{3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]propyl}-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.405292
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.0032284877
• LogD (pH = 7.4): 1.2068751
• Log P: 1.8164315
• Molar Refractivity: 98.5589 cm^3
• Polarizability: 36.51985 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.12
• LOG S: -3.57
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 6