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

• ChemBase编号: 315953
• 分子式: C10H15N3O3S
• 平均质量: 257.3094
• 单一同位素质量: 257.08341236
• SMILES: S(=O)(=O)(CCNC(=O)c1c(ncnc1)C)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1cncnc1C
• InChI: InChI=1S/C10H15N3O3S/c1-3-17(15,16)5-4-12-10(14)9-6-11-7-13-8(9)2/h6-7H,3-5H2,1-2H3,(H,12,14)
• InChIKey: VVERWKMOMQXYRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2312975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5559112
• LogD (pH = 7.4): -1.5558891
• Log P: -1.5558883
• 摩尔折射率: 64.0219 cm^3
• 极化性: 24.781021 Å^3
• 极化表面积: 89.02 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: -1.03
• LOG S: -1.51
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 5