4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 331973
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: S(=O)(=O)(c1ccc(c2nc(nc(c2)N)N(C)C)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)c1cc(N)nc(n1)N(C)C)CC
• InChI: InChI=1S/C16H23N5O2S/c1-5-21(6-2)24(22,23)13-9-7-12(8-10-13)14-11-15(17)19-16(18-14)20(3)4/h7-11H,5-6H2,1-4H3,(H2,17,18,19)
• InChIKey: UDFQJFBNNVTKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-N,N-diethylbenzenesulfonamide
• Synonyms: 4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-N,N-diethylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3530325
• LogD (pH = 7.4): 2.3432338
• Log P: 2.4021714
• Molar Refractivity: 98.3235 cm^3
• Polarizability: 38.08172 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -4.2
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5