N-{5-[(2,2-dimethylmorpholin-4-yl)methyl]pyrimidin-2-yl}benzenesulfonamide

• ChemBase编号: 654395
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(Nc1ncc(CN2CC(OCC2)(C)C)cn1)c1ccccc1
• Canonical SMILES: CC1(C)OCCN(C1)Cc1cnc(nc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H22N4O3S/c1-17(2)13-21(8-9-24-17)12-14-10-18-16(19-11-14)20-25(22,23)15-6-4-3-5-7-15/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,18,19,20)
• InChIKey: WUZXGYNYOFTVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(2,2-dimethylmorpholin-4-yl)methyl]pyrimidin-2-yl}benzenesulfonamide
• IUPAC传统名: N-{5-[(2,2-dimethylmorpholin-4-yl)methyl]pyrimidin-2-yl}benzenesulfonamide
• 别名: N-{5-[(2,2-dimethylmorpholin-4-yl)methyl]pyrimidin-2-yl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 6.995458
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.67222655
• LogD (pH = 7.4): 1.0969852
• Log P: 1.233371
• 摩尔折射率: 96.1747 cm^3
• 极化性: 37.800728 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.54
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4