4-(2-amino-5-ethylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 403287
• 分子式: C12H22N6O2S
• 平均质量: 314.40708
• 单一同位素质量: 314.15249497
• SMILES: S(=O)(=O)(N1CCN(c2nc(ncc2CC)N)CC1)N(C)C
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)S(=O)(=O)N(C)C)N
• InChI: InChI=1S/C12H22N6O2S/c1-4-10-9-14-12(13)15-11(10)17-5-7-18(8-6-17)21(19,20)16(2)3/h9H,4-8H2,1-3H3,(H2,13,14,15)
• InChIKey: CPRMBABQTYONNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.55924
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0902752
• LogD (pH = 7.4): -0.026664447
• Log P: 0.12043743
• 摩尔折射率: 84.2434 cm^3
• 极化性: 31.645378 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.98
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2