N-[2-(ethanesulfonyl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 549637
• 分子式: C10H15N3O4S
• 平均质量: 273.3088
• 单一同位素质量: 273.07832698
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C10H15N3O4S/c1-3-18(16,17)5-4-11-9(14)8-6-12-7(2)13-10(8)15/h6H,3-5H2,1-2H3,(H,11,14)(H,12,13,15)
• InChIKey: UHOFYWLAZFZCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[2-(ethylsulfonyl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.946729
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1995353
• LogD (pH = 7.4): -0.19964959
• Log P: -0.1995298
• 摩尔折射率: 66.3492 cm^3
• 极化性: 25.453686 Å^3
• 极化表面积: 109.25 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: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -1.72
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 5