4-methoxy-N-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]benzene-1-sulfonamide

• ChemBase ID: 390667
• Molecular Formular: C16H18N4O3S2
• Molecular Mass: 378.46912
• Monoisotopic Mass: 378.08203246
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)NCCNc1c2c(nc(n1)C)scc2
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCNc1nc(C)nc2c1ccs2
• InChI: InChI=1S/C16H18N4O3S2/c1-11-19-15(14-7-10-24-16(14)20-11)17-8-9-18-25(21,22)13-5-3-12(23-2)4-6-13/h3-7,10,18H,8-9H2,1-2H3,(H,17,19,20)
• InChIKey: YXAKSPGRMMRPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]benzenesulfonamide
• Synonyms: 4-methoxy-N-{2-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.449592
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.320184
• LogD (pH = 7.4): 2.4531655
• Log P: 2.4555202
• Molar Refractivity: 98.7535 cm^3
• Polarizability: 38.069653 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.44
• LOG S: -4.9
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 6