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

• ChemBase编号: 79813
• 分子式: C15H16N2O3S
• 平均质量: 304.36414
• 单一同位素质量: 304.08816338
• SMILES: N1(C(=S)NC(=C(C1c1ccccc1)C(=O)OCC)C)C=O
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=S)N(C1c1ccccc1)C=O
• InChI: InChI=1S/C15H16N2O3S/c1-3-20-14(19)12-10(2)16-15(21)17(9-18)13(12)11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3,(H,16,21)
• InChIKey: XVXOSLFEAXZVPB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00205606
• PubChem SID: 162044576
• PubChem CID: 2775490

理论计算性质

• Acid pKa: 14.156938
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0700815
• LogD (pH = 7.4): 2.0700815
• Log P: 2.0700815
• 摩尔折射率: 84.5002 cm^3
• 极化性: 32.479847 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true