2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 838079
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: n1c([nH]nc1CC)SCC(=O)N(C(c1ncncc1)C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C13H18N6OS/c1-4-11-16-13(18-17-11)21-7-12(20)19(3)9(2)10-5-6-14-8-15-10/h5-6,8-9H,4,7H2,1-3H3,(H,16,17,18)
• InChIKey: KAXWQXNJQWTSEO-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-methyl-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-methyl-N-(1-pyrimidin-4-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.246328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3981264
• LogD (pH = 7.4): 1.3428128
• Log P: 1.3989153
• 摩尔折射率: 83.4994 cm^3
• 极化性: 31.185896 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.93
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6