5-[(4-acetylpiperazin-1-yl)methyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 115935
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C12H18N4O3/c1-8-10(11(18)14-12(19)13-8)7-15-3-5-16(6-4-15)9(2)17/h3-7H2,1-2H3,(H2,13,14,18,19)
• InChIKey: KLEOZEZVMSBUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-acetylpiperazin-1-yl)methyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(4-acetylpiperazin-1-yl)methyl]-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(4-acetylpiperazin-1-yl)methyl]-6-methylpyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD21091756
• PubChem SID: 162100800
• PubChem CID: 52903623

理论计算性质

• Acid pKa: 9.941271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.088586
• LogD (pH = 7.4): -1.8573605
• Log P: -1.7556785
• 摩尔折射率: 69.9683 cm^3
• 极化性: 26.364271 Å^3
• 极化表面积: 81.75 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: -1.644

产品相关信息

• 纯度: 95%