N-[2-(ethanesulfonyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 565524
• 分子式: C11H14N4O3S
• 平均质量: 282.31886
• 单一同位素质量: 282.07866133
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C11H14N4O3S/c1-2-19(17,18)7-5-12-10(16)9-8-15-6-3-4-13-11(15)14-9/h3-4,6,8H,2,5,7H2,1H3,(H,12,16)
• InChIKey: DYSUAYLGLGVGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[2-(ethylsulfonyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.437307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5438607
• LogD (pH = 7.4): -1.5438489
• Log P: -1.5438488
• 摩尔折射率: 71.1257 cm^3
• 极化性: 26.903875 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -1.82
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 5