5-fluoro-2-methoxy-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 795939
• 分子式: C6H7FN2O2
• 平均质量: 158.1303832
• 单一同位素质量: 158.04915569
• SMILES: c1(c(=O)[nH]c(nc1C)OC)F
• Canonical SMILES: COc1nc(C)c(c(=O)[nH]1)F
• InChI: InChI=1S/C6H7FN2O2/c1-3-4(7)5(10)9-6(8-3)11-2/h1-2H3,(H,8,9,10)
• InChIKey: DSJDAYXYEHYGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-methoxy-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-fluoro-2-methoxy-6-methyl-3H-pyrimidin-4-one
• 别名: 4(3H)-Pyrimidinone, 5-fluoro-2-methoxy-6-methyl-

登记号

• CAS号: 108195-40-0

理论计算性质

• Acid pKa: 5.276683
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.12757485
• LogD (pH = 7.4): -0.43978313
• Log P: 0.47865614
• 摩尔折射率: 37.2642 cm^3
• 极化性: 13.342077 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%