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

• ChemBase编号: 367358
• 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)Cn1c(=O)[nH]c(=O)c(c1)C)c1c(c(ccc1)C)C
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1cccc(c1C)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N6O3/c1-10-5-4-6-13(12(10)3)24-16(20-15(22-24)7-14(19)25)9-23-8-11(2)17(26)21-18(23)27/h4-6,8H,7,9H2,1-3H3,(H2,19,25)(H,21,26,27)
• InChIKey: BRGJKTUJDIQOMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.003768
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7975588
• LogD (pH = 7.4): 1.796549
• Log P: 1.7976204
• 摩尔折射率: 99.5716 cm^3
• 极化性: 37.476665 Å^3
• 极化表面积: 123.21 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: 2
• Log P: 0.93
• LOG S: -2.68
• 极化表面积: 128.66 Å^2
• 可自由旋转的化学键: 5