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

• ChemBase编号: 451636
• 分子式: C15H14N4O3S
• 平均质量: 330.36166
• 单一同位素质量: 330.07866133
• SMILES: S1(=O)(=O)CC(NC(=O)c2cnc(nc2)Nc2ccccc2)C=C1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H14N4O3S/c20-14(18-13-6-7-23(21,22)10-13)11-8-16-15(17-9-11)19-12-4-2-1-3-5-12/h1-9,13H,10H2,(H,18,20)(H,16,17,19)
• InChIKey: XMYACWGZSLJTPE-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)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.764469
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3390066
• LogD (pH = 7.4): 0.33901012
• Log P: 0.339012
• 摩尔折射率: 85.5907 cm^3
• 极化性: 32.731636 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.73
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 4