2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 683187
• 分子式: C13H19N7O2S
• 平均质量: 337.40066
• 单一同位素质量: 337.13209388
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C13H19N7O2S/c1-3-9-17-13(20-19-9)23-7-11(22)14-4-5-15-12-16-8(2)6-10(21)18-12/h6H,3-5,7H2,1-2H3,(H,14,22)(H,17,19,20)(H2,15,16,18,21)
• InChIKey: YSVHNDUVOPHNNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.189719
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.70112467
• LogD (pH = 7.4): 0.65875936
• Log P: 0.7229806
• 摩尔折射率: 90.1273 cm^3
• 极化性: 32.919212 Å^3
• 极化表面积: 124.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.38
• LOG S: -1.98
• 极化表面积: 128.45 Å^2
• 可自由旋转的化学键: 8