1,3-dimethyl-5-(piperazine-1-sulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 115940
• 分子式: C10H16N4O4S
• 平均质量: 288.32344
• 单一同位素质量: 288.08922601
• SMILES: c1(S(=O)(=O)N2CCNCC2)c(=O)n(c(=O)n(c1)C)C
• Canonical SMILES: O=c1n(C)cc(c(=O)n1C)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H16N4O4S/c1-12-7-8(9(15)13(2)10(12)16)19(17,18)14-5-3-11-4-6-14/h7,11H,3-6H2,1-2H3
• InChIKey: YNHRCQQSRIEWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-(piperazine-1-sulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-(piperazine-1-sulfonyl)pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-5-(piperazin-1-ylsulfonyl)pyrimidine-2,4(1H,3H)-dione hydrocloride

登记号

• PubChem SID: 162107035
• PubChem CID: 20117764

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.495386
• LogD (pH = 7.4): -2.0323334
• Log P: -1.8337433
• 摩尔折射率: 68.4559 cm^3
• 极化性: 26.87836 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -2.982

产品相关信息

• 纯度: 95%
• 成盐信息: HCl