4-(5-acetyl-4-methylpyrimidin-2-yl)-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 555845
• 分子式: C13H21N5O3S
• 平均质量: 327.40254
• 单一同位素质量: 327.13651056
• SMILES: S(=O)(=O)(N1CCN(c2nc(c(cn2)C(=O)C)C)CC1)N(C)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H21N5O3S/c1-10-12(11(2)19)9-14-13(15-10)17-5-7-18(8-6-17)22(20,21)16(3)4/h9H,5-8H2,1-4H3
• InChIKey: YBSWBIJCSHWXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetyl-4-methylpyrimidin-2-yl)-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-(5-acetyl-4-methylpyrimidin-2-yl)-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-(5-acetyl-4-methylpyrimidin-2-yl)-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 15.752843
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.91533107
• LogD (pH = 7.4): -0.91408247
• Log P: -0.9140665
• 摩尔折射率: 84.5816 cm^3
• 极化性: 32.42687 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.35
• LOG S: -3.16
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2