6-methyl-5-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 115934
• 分子式: C10H16N4O2
• 平均质量: 224.25964
• 单一同位素质量: 224.12732577
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CCNCC1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1CN1CCNCC1
• InChI: InChI=1S/C10H16N4O2/c1-7-8(9(15)13-10(16)12-7)6-14-4-2-11-3-5-14/h11H,2-6H2,1H3,(H2,12,13,15,16)
• InChIKey: JJAGXTZAZQZCAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-(piperazin-1-ylmethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-(piperazin-1-ylmethyl)pyrimidine-2,4(1H,3H)-dione dihydrocloride

登记号

• PubChem SID: 162107000
• PubChem CID: 52903622

理论计算性质

• Acid pKa: 10.023669
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.5395713
• LogD (pH = 7.4): -3.2085457
• Log P: -1.7632301
• 摩尔折射率: 60.4024 cm^3
• 极化性: 22.954752 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -1.485

产品相关信息

• 纯度: 95%
• 成盐信息: 2 HCl