5-[4-fluoro-3-(hydroxymethyl)phenyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 557205
• 分子式: C12H11FN2O3
• 平均质量: 250.2257432
• 单一同位素质量: 250.07537044
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1cc(c(cc1)F)CO
• Canonical SMILES: OCc1cc(ccc1F)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C12H11FN2O3/c1-6-10(11(17)15-12(18)14-6)7-2-3-9(13)8(4-7)5-16/h2-4,16H,5H2,1H3,(H2,14,15,17,18)
• InChIKey: JQPVEROQNSTDJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.678675
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.39019322
• LogD (pH = 7.4): 0.38796756
• Log P: 0.3902217
• 摩尔折射率: 63.2728 cm^3
• 极化性: 23.27692 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.91
• LOG S: -1.8
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 2