N-(6-chloro-2-methylpyridin-3-yl)-4-(dimethylsulfamoyl)piperazine-1-carboxamide

• ChemBase编号: 508581
• 分子式: C13H20ClN5O3S
• 平均质量: 361.8476
• 单一同位素质量: 361.09753821
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2c(nc(cc2)Cl)C)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)C(=O)Nc1ccc(nc1C)Cl)C
• InChI: InChI=1S/C13H20ClN5O3S/c1-10-11(4-5-12(14)15-10)16-13(20)18-6-8-19(9-7-18)23(21,22)17(2)3/h4-5H,6-9H2,1-3H3,(H,16,20)
• InChIKey: VVUSDPZNFCDOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloro-2-methylpyridin-3-yl)-4-(dimethylsulfamoyl)piperazine-1-carboxamide
• IUPAC传统名: N-(6-chloro-2-methylpyridin-3-yl)-4-(dimethylsulfamoyl)piperazine-1-carboxamide
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-4-[(dimethylamino)sulfonyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.285012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37698638
• LogD (pH = 7.4): -0.3769728
• Log P: -0.37696716
• 摩尔折射率: 90.1822 cm^3
• 极化性: 34.597507 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.74
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 1