3-(dimethylsulfamoyl)-N-methyl-5-[(2-methylpropyl)amino]-N-[1-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 614091
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(c2ncccc2)C)C)cc(c1)NCC(C)C)N(C)C
• Canonical SMILES: CC(CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)N(C(c1ccccn1)C)C)C
• InChI: InChI=1S/C21H30N4O3S/c1-15(2)14-23-18-11-17(12-19(13-18)29(27,28)24(4)5)21(26)25(6)16(3)20-9-7-8-10-22-20/h7-13,15-16,23H,14H2,1-6H3
• InChIKey: VUSBGADPKIAQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-N-methyl-5-[(2-methylpropyl)amino]-N-[1-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-N-methyl-5-[(2-methylpropyl)amino]-N-[1-(pyridin-2-yl)ethyl]benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-5-(isobutylamino)-N-methyl-N-[1-(2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 19.865702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1827128
• LogD (pH = 7.4): 2.1985343
• Log P: 2.1987393
• 摩尔折射率: 117.2465 cm^3
• 极化性: 44.846344 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.07
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6