4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 4054
• 分子式: C11H19N5O3S
• 平均质量: 301.36526
• 单一同位素质量: 301.12086049
• SMILES: CN(C)S(=O)(=O)N1CCN(CC1)c1ccnc(CO)n1
• Canonical SMILES: OCc1nccc(n1)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3
• InChIKey: XDTHNROWHAAVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine

登记号

• PubChem SID: 46507845; 160967488
• PubChem CID: 132302

理论计算性质

JChem

• Acid pKa: 13.546143
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7732479
• LogD (pH = 7.4): -0.69296116
• Log P: -0.69183344
• 摩尔折射率: 76.2814 cm^3
• 极化性: 29.394444 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.66
• LOG S: -1.54
• 溶解度: 8.78e+00 g/l

详细说明

DrugBank - DB04478

Drug information: experimental