(6-oxo-2-phenyl-4-sulfanyl-1,6-dihydropyrimidin-5-yl)triphenylphosphanium chloride

• ChemBase编号: 80265
• 分子式: C28H22ClN2OPS
• 平均质量: 500.978841
• 单一同位素质量: 500.08789864
• SMILES: n1c(c2ccccc2)[nH]c(=O)c(c1S)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: Sc1nc([nH]c(=O)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C28H21N2OPS.ClH/c31-27-25(28(33)30-26(29-27)21-13-5-1-6-14-21)32(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h1-20H,(H-,29,30,31,33);1H
• InChIKey: NNZYPXZEVUTCQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-oxo-2-phenyl-4-sulfanyl-1,6-dihydropyrimidin-5-yl)triphenylphosphanium chloride
• IUPAC传统名: (4-oxo-2-phenyl-6-sulfanyl-3H-pyrimidin-5-yl)triphenylphosphanium chloride
• 别名: 6-mercapto-2-phenyl-5-(1,1,1-triphenylphosphonio)-3,4-dihydropyrimidin-4-one chloride

登记号

• MDL号: MFCD00525684
• PubChem SID: 162067385
• PubChem CID: 2775959

理论计算性质

• Acid pKa: 5.243383
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.7612944
• LogD (pH = 7.4): 5.0503163
• Log P: 6.1562753
• 摩尔折射率: 148.4514 cm^3
• 极化性: 53.52557 Å^3
• 极化表面积: 41.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false