2-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-N,N-dimethylethane-1-sulfonamide

• ChemBase ID: 566552
• Molecular Formular: C16H23N5O2S2
• Molecular Mass: 381.51612
• Monoisotopic Mass: 381.129317
• SMILES: S(=O)(=O)(N(C)C)CCNc1nc(nc(c1)N)SCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CSc1nc(NCCS(=O)(=O)N(C)C)cc(n1)N
• InChI: InChI=1S/C16H23N5O2S2/c1-12-4-6-13(7-5-12)11-24-16-19-14(17)10-15(20-16)18-8-9-25(22,23)21(2)3/h4-7,10H,8-9,11H2,1-3H3,(H3,17,18,19,20)
• InChIKey: QACYDYTUSWJDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-N,N-dimethylethane-1-sulfonamide
• IUPAC Traditional name: 2-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
• Synonyms: 2-({6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}amino)-N,N-dimethylethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.563473
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.47601834
• LogD (pH = 7.4): 1.8061807
• Log P: 2.2163892
• Molar Refractivity: 106.6665 cm^3
• Polarizability: 39.783924 Å^3
• Polar Surface Area: 101.21 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: 2.72
• LOG S: -4.3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 7