2-bromo-N-{4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl}hexanamide

• ChemBase编号: 229356
• 分子式: C18H23BrN4O3S
• 平均质量: 455.36922
• 单一同位素质量: 454.06742362
• SMILES: S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)C(Br)CCCC)cc1
• Canonical SMILES: CCCCC(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C)Br
• InChI: InChI=1S/C18H23BrN4O3S/c1-4-5-6-16(19)18(24)22-14-7-9-15(10-8-14)27(25,26)23-17-11-12(2)20-13(3)21-17/h7-11,16H,4-6H2,1-3H3,(H,22,24)(H,20,21,23)
• InChIKey: VAVVIAOWQRDAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-{4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl}hexanamide
• IUPAC传统名: 2-bromo-N-{4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl}hexanamide
• 别名: 2-Bromo-hexanoic acid [4-(2,6-dimethyl-pyrimidin-4-ylsulfamoyl)-phenyl]-amide

登记号

• MDL号: MFCD03154299
• PubChem SID: 164285266
• PubChem CID: 3768670

理论计算性质

• Acid pKa: 6.700671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.644709
• LogD (pH = 7.4): 3.1611083
• Log P: 3.672655
• 摩尔折射率: 109.9035 cm^3
• 极化性: 41.94955 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.185

产品相关信息

• 纯度: 95%