2-[1-(2,4-dimethylphenyl)-5-{4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 647821
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(c2c(=O)n3c(nc2)cccc3)n(nc(n1)CC(=O)N)c1c(cc(cc1)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cnc2n(c1=O)cccc2)c1ccc(cc1C)C
• InChI: InChI=1S/C20H18N6O2/c1-12-6-7-15(13(2)9-12)26-19(23-17(24-26)10-16(21)27)14-11-22-18-5-3-4-8-25(18)20(14)28/h3-9,11H,10H2,1-2H3,(H2,21,27)
• InChIKey: ZVQIWIDNBDQKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,4-dimethylphenyl)-5-{4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,4-dimethylphenyl)-5-{4-oxopyrido[1,2-a]pyrimidin-3-yl}-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2,4-dimethylphenyl)-5-(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.582275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.085636
• LogD (pH = 7.4): 3.0856361
• Log P: 3.0856361
• 摩尔折射率: 107.2673 cm^3
• 极化性: 39.50253 Å^3
• 极化表面积: 106.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.42
• 极化表面积: 108.17 Å^2
• 可自由旋转的化学键: 4