N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 438519
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c1(ncnn1CC)C(NC(=O)c1c(nc(nc1)c1sccc1)O)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1cnc(nc1O)c1cccs1)C
• InChI: InChI=1S/C15H16N6O2S/c1-3-21-13(17-8-18-21)9(2)19-14(22)10-7-16-12(20-15(10)23)11-5-4-6-24-11/h4-9H,3H2,1-2H3,(H,19,22)(H,16,20,23)
• InChIKey: XXYGAKGNODOXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-hydroxy-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.09
• LOG S: -2.64
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 112.5524 cm^3
• 极化性: 33.81627 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.667258
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4310477
• LogD (pH = 7.4): 2.4308617
• Log P: 2.4310899