2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 709715
• 分子式: C15H14N10O2
• 平均质量: 366.33746
• 单一同位素质量: 366.13011974
• SMILES: n12c(nc(n2)CC(=O)NCc2nc(n[nH]2)c2nccnc2)nc(cc1O)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2O)C)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C15H14N10O2/c1-8-4-13(27)25-15(19-8)21-10(24-25)5-12(26)18-7-11-20-14(23-22-11)9-6-16-2-3-17-9/h2-4,6,27H,5,7H2,1H3,(H,18,26)(H,20,22,23)
• InChIKey: ZJFHKXROJSFWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: 2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.893046
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.09082448
• LogD (pH = 7.4): -0.21447119
• Log P: -0.08911883
• 摩尔折射率: 114.6444 cm^3
• 极化性: 34.77535 Å^3
• 极化表面积: 159.76 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: 9
• 质子供体: 3
• Log P: -0.46
• LOG S: -2.79
• 极化表面积: 159.76 Å^2
• 可自由旋转的化学键: 5