N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 423549
• 分子式: C13H11N3O4S2
• 平均质量: 337.37414
• 单一同位素质量: 337.01909785
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(nc(nc2)c2sccc2)O)C=C1
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H11N3O4S2/c17-12(15-8-3-5-22(19,20)7-8)9-6-14-11(16-13(9)18)10-2-1-4-21-10/h1-6,8H,7H2,(H,15,17)(H,14,16,18)
• InChIKey: TZAQZWMTBCDVHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-hydroxy-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.671838
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2161667
• LogD (pH = 7.4): 1.2159444
• Log P: 1.2161698
• 摩尔折射率: 91.7539 cm^3
• 极化性: 31.638918 Å^3
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.07
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 3