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

• ChemBase编号: 400586
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: n1(c(=O)c(c[nH]c1=O)Cc1nc(nn1Cc1ccccc1)CC(=O)N)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cc1c[nH]c(=O)n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C17H18N6O3/c1-22-16(25)12(9-19-17(22)26)7-15-20-14(8-13(18)24)21-23(15)10-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H2,18,24)(H,19,26)
• InChIKey: BHPCOIIXGVWKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-benzyl-5-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-benzyl-5-[(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)methyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-benzyl-5-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.64828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49433577
• LogD (pH = 7.4): 0.49411517
• Log P: 0.49435842
• 摩尔折射率: 104.8253 cm^3
• 极化性: 35.069454 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: 0.22
• LOG S: -3.28
• 极化表面积: 128.66 Å^2
• 可自由旋转的化学键: 6