2-[1-(2,4-dimethylphenyl)-5-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 829637
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1(c(nc(n1)CC(=O)N)CCn1c(=O)[nH]c(=O)cc1)c1c(cc(cc1)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCn1ccc(=O)[nH]c1=O)c1ccc(cc1C)C
• InChI: InChI=1S/C18H20N6O3/c1-11-3-4-13(12(2)9-11)24-16(20-15(22-24)10-14(19)25)5-7-23-8-6-17(26)21-18(23)27/h3-4,6,8-9H,5,7,10H2,1-2H3,(H2,19,25)(H,21,26,27)
• InChIKey: UYXQVHGLEILLIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,4-dimethylphenyl)-5-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,4-dimethylphenyl)-5-[2-(2,4-dioxo-3H-pyrimidin-1-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,4-dimethylphenyl)-5-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.762107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.639678
• LogD (pH = 7.4): 1.6378455
• Log P: 1.6397119
• 摩尔折射率: 99.9139 cm^3
• 极化性: 37.47635 Å^3
• 极化表面积: 123.21 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: 2
• Log P: 0.34
• LOG S: -3.49
• 极化表面积: 128.66 Å^2
• 可自由旋转的化学键: 6