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

• ChemBase编号: 327051
• 分子式: C16H15N3O4S
• 平均质量: 345.373
• 单一同位素质量: 345.07832698
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(nc(nc2)c2cc(ccc2)C)O)C=C1
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H15N3O4S/c1-10-3-2-4-11(7-10)14-17-8-13(16(21)19-14)15(20)18-12-5-6-24(22,23)9-12/h2-8,12H,9H2,1H3,(H,18,20)(H,17,19,21)
• InChIKey: ZLWIRMXVWPWQAI-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-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.787391
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0763423
• LogD (pH = 7.4): 2.076173
• Log P: 2.076346
• 摩尔折射率: 99.9052 cm^3
• 极化性: 34.636936 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: 0.97
• LOG S: -2.55
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 3