6-amino-1-(furan-2-ylmethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase编号: 122455
• 分子式: C10H9N3O4
• 平均质量: 235.19616
• 单一同位素质量: 235.05930578
• SMILES: n1(c(c(c(=O)[nH]c1=O)C=O)N)Cc1occc1
• Canonical SMILES: O=Cc1c(=O)[nH]c(=O)n(c1N)Cc1ccco1
• InChI: InChI=1S/C10H9N3O4/c11-8-7(5-14)9(15)12-10(16)13(8)4-6-2-1-3-17-6/h1-3,5H,4,11H2,(H,12,15,16)
• InChIKey: RYBVSNDSEGLPJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-(furan-2-ylmethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC传统名: 6-amino-1-(furan-2-ylmethyl)-2,4-dioxo-3H-pyrimidine-5-carbaldehyde
• 别名: 6-amino-1-(furan-2-ylmethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

登记号

• PubChem SID: 162216808
• PubChem CID: 8027202

理论计算性质

• Acid pKa: 9.122084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.91965556
• LogD (pH = 7.4): -0.92753345
• Log P: -0.9194677
• 摩尔折射率: 65.9544 cm^3
• 极化性: 21.077156 Å^3
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true