6-chloro-2-hydroxy-3-methyl-5-nitro-3,4-dihydropyrimidin-4-one

• ChemBase编号: 80202
• 分子式: C5H4ClN3O4
• 平均质量: 205.55596
• 单一同位素质量: 204.9890333
• SMILES: n1c(O)n(c(=O)c(c1Cl)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1c(Cl)nc(n(c1=O)C)O
• InChI: InChI=1S/C5H4ClN3O4/c1-8-4(10)2(9(12)13)3(6)7-5(8)11/h1H3,(H,7,11)
• InChIKey: PRHMVAKNXHWSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-hydroxy-3-methyl-5-nitro-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-chloro-2-hydroxy-3-methyl-5-nitropyrimidin-4-one
• 别名: 6-chloro-2-hydroxy-3-methyl-5-nitro-3,4-dihydropyrimidin-4-one

登记号

• MDL号: MFCD00666952
• PubChem SID: 162067322
• PubChem CID: 247192

理论计算性质

• Acid pKa: 4.8113527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15065137
• LogD (pH = 7.4): -1.9243585
• Log P: 0.61828864
• 摩尔折射率: 52.5316 cm^3
• 极化性: 15.566283 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true