3-(azetidine-1-carbonyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 555968
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNS(=O)(=O)c1cccc(c1)C(=O)N1CCC1
• InChI: InChI=1S/C18H22N4O3S/c1-13-11-14(2)21-17(20-13)7-8-19-26(24,25)16-6-3-5-15(12-16)18(23)22-9-4-10-22/h3,5-6,11-12,19H,4,7-10H2,1-2H3
• InChIKey: FKECCFGYNNWOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azetidine-1-carbonyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(azetidine-1-carbonyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzenesulfonamide
• 别名: 3-(azetidin-1-ylcarbonyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.880266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8847463
• LogD (pH = 7.4): 0.8842029
• Log P: 0.88552356
• 摩尔折射率: 99.5508 cm^3
• 极化性: 38.282352 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5