ethyl 4-methyl-6-phenyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate

• ChemBase编号: 120416
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: C1(=C(N=C(NC1c1ccccc1)S)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N=C(NC1c1ccccc1)S
• InChI: InChI=1S/C14H16N2O2S/c1-3-18-13(17)11-9(2)15-14(19)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,19)
• InChIKey: QMFBVGUFEGVPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-6-phenyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-6-phenyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate
• 别名: ethyl 2-mercapto-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

登记号

• PubChem SID: 162214769
• PubChem CID: 2737412

理论计算性质

• Acid pKa: 7.0961127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3792286
• LogD (pH = 7.4): 2.334888
• Log P: 2.584378
• 摩尔折射率: 78.0826 cm^3
• 极化性: 29.797924 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true