ethyl 1-ethyl-6-methyl-2-sulfanyl-4-(thiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate

• ChemBase编号: 232898
• 分子式: C14H18N2O2S2
• 平均质量: 310.43492
• 单一同位素质量: 310.08096983
• SMILES: C1(=C(N(C(=NC1c1sccc1)S)CC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(CC)C(=NC1c1cccs1)S
• InChI: InChI=1S/C14H18N2O2S2/c1-4-16-9(3)11(13(17)18-5-2)12(15-14(16)19)10-7-6-8-20-10/h6-8,12H,4-5H2,1-3H3,(H,15,19)
• InChIKey: LWSFDJQISKYYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-6-methyl-2-sulfanyl-4-(thiophen-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 1-ethyl-6-methyl-2-sulfanyl-4-(thiophen-2-yl)-4H-pyrimidine-5-carboxylate
• 别名: ethyl 1-ethyl-2-mercapto-6-methyl-4-thien-2-yl-1,4-dihydropyrimidine-5-carboxylate

登记号

• MDL号: MFCD06654951
• PubChem SID: 164288808
• PubChem CID: 3815431

理论计算性质

• Acid pKa: 6.881872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.15795
• LogD (pH = 7.4): 2.695459
• Log P: 3.2161863
• 摩尔折射率: 85.0158 cm^3
• 极化性: 32.155506 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.159

产品相关信息

• 纯度: 95%