6-amino-1-methyl-5-(4-phenylpiperazin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 115406
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(n(c(=O)[nH]c(=O)c1N1CCN(CC1)c1ccccc1)C)N
• Canonical SMILES: O=c1[nH]c(=O)n(c(c1N1CCN(CC1)c1ccccc1)N)C
• InChI: InChI=1S/C15H19N5O2/c1-18-13(16)12(14(21)17-15(18)22)20-9-7-19(8-10-20)11-5-3-2-4-6-11/h2-6H,7-10,16H2,1H3,(H,17,21,22)
• InChIKey: USVHCLROFSBOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-methyl-5-(4-phenylpiperazin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-1-methyl-5-(4-phenylpiperazin-1-yl)-3H-pyrimidine-2,4-dione
• 别名: 6-amino-1-methyl-5-(4-phenylpiperazin-1-yl)pyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD06370559
• PubChem SID: 162100073
• PubChem CID: 2454145

理论计算性质

• Acid pKa: 9.430628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5284061
• LogD (pH = 7.4): 0.53295577
• Log P: 0.5370486
• 摩尔折射率: 94.0448 cm^3
• 极化性: 31.06296 Å^3
• 极化表面积: 81.91 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: -0.191

产品相关信息

• 纯度: 95+%