2-{[5-(ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl]sulfanyl}acetic acid

• ChemBase编号: 120402
• 分子式: C16H18N2O4S
• 平均质量: 334.39012
• 单一同位素质量: 334.09872807
• SMILES: C1(=C(N=C(NC1c1ccccc1)SCC(=O)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N=C(NC1c1ccccc1)SCC(=O)O
• InChI: InChI=1S/C16H18N2O4S/c1-3-22-15(21)13-10(2)17-16(23-9-12(19)20)18-14(13)11-7-5-4-6-8-11/h4-8,14H,3,9H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: PIXSYPRIZYBGET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl]sulfanyl}acetic acid
• 别名: 2-((5-(ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl)thio)acetic acid

登记号

• PubChem SID: 162214755
• PubChem CID: 657851

理论计算性质

• Acid pKa: 3.401434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49944776
• LogD (pH = 7.4): -0.8053052
• Log P: 0.6162327
• 摩尔折射率: 88.9658 cm^3
• 极化性: 34.03555 Å^3
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true