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

• ChemBase编号: 375273
• 分子式: C14H12N4O4S
• 平均质量: 332.33448
• 单一同位素质量: 332.05792588
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(nc(nc2)c2ccncc2)O)C=C1
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccncc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H12N4O4S/c19-13(17-10-3-6-23(21,22)8-10)11-7-16-12(18-14(11)20)9-1-4-15-5-2-9/h1-7,10H,8H2,(H,17,19)(H,16,18,20)
• InChIKey: FINOTUAHCLLCIM-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-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-hydroxy-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.777661
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.34109738
• LogD (pH = 7.4): 0.34257385
• Log P: 0.34277198
• 摩尔折射率: 92.7071 cm^3
• 极化性: 32.02446 Å^3
• 极化表面积: 122.14 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: 7
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.29
• 极化表面积: 122.14 Å^2
• 可自由旋转的化学键: 3