N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 503870
• 分子式: C12H12N4O3S
• 平均质量: 292.31368
• 单一同位素质量: 292.06301126
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H12N4O3S/c1-8-10(16-5-2-4-13-12(16)14-8)11(17)15-9-3-6-20(18,19)7-9/h2-6,9H,7H2,1H3,(H,15,17)
• InChIKey: QZCTZCHBHVSCSO-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-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.320319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9708468
• LogD (pH = 7.4): -1.97077
• Log P: -1.970769
• 摩尔折射率: 73.6948 cm^3
• 极化性: 27.697218 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -1.91
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 2