[6-(5-acetyl-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)hexyl]urea

• ChemBase编号: 190088
• 分子式: C13H20N4O5
• 平均质量: 312.3217
• 单一同位素质量: 312.14336976
• SMILES: c1(n(c(=O)[nH]c(=O)c1C(=O)C)CCCCCCNC(=O)N)O
• Canonical SMILES: NC(=O)NCCCCCCn1c(=O)[nH]c(=O)c(c1O)C(=O)C
• InChI: InChI=1S/C13H20N4O5/c1-8(18)9-10(19)16-13(22)17(11(9)20)7-5-3-2-4-6-15-12(14)21/h20H,2-7H2,1H3,(H3,14,15,21)(H,16,19,22)
• InChIKey: ICJZZRPJUJECKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(5-acetyl-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)hexyl]urea
• IUPAC传统名: 6-(5-acetyl-6-hydroxy-2,4-dioxo-3H-pyrimidin-1-yl)hexylurea

登记号

• PubChem SID: 164245998
• PubChem CID: 54686439

理论计算性质

• Acid pKa: 6.24559
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.49572095
• LogD (pH = 7.4): -1.6090214
• Log P: -0.42398775
• 摩尔折射率: 86.5522 cm^3
• 极化性: 29.349638 Å^3
• 极化表面积: 141.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Rare Derivatives of Natural Compounds