ethyl 3-formyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 82151
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: N1(C(=S)N(C)C(=C(C1c1ccccc1)C(=O)OCC)C)C=O
• Canonical SMILES: CCOC(=O)C1=C(C)N(C)C(=S)N(C1c1ccccc1)C=O
• InChI: InChI=1S/C16H18N2O3S/c1-4-21-15(20)13-11(2)17(3)16(22)18(10-19)14(13)12-8-6-5-7-9-12/h5-10,14H,4H2,1-3H3
• InChIKey: HPBGZCZNTUFZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-formyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 1-formyl-3,4-dimethyl-6-phenyl-2-sulfanylidene-6H-pyrimidine-5-carboxylate
• 别名: ethyl 3-formyl-1,6-dimethyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

登记号

• MDL号: MFCD01313761
• PubChem SID: 162069270
• PubChem CID: 2778164

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2937577
• LogD (pH = 7.4): 2.2937577
• Log P: 2.2937577
• 摩尔折射率: 89.3969 cm^3
• 极化性: 34.320545 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true