2-[1-(2-fluorophenyl)-5-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 433627
• 分子式: C17H18FN7O
• 平均质量: 355.3695232
• 单一同位素质量: 355.15568645
• SMILES: n1(c(nc(n1)CC(=O)N)c1cnc(nc1)NC(C)C)c1c(F)cccc1
• Canonical SMILES: CC(Nc1ncc(cn1)c1nc(nn1c1ccccc1F)CC(=O)N)C
• InChI: InChI=1S/C17H18FN7O/c1-10(2)22-17-20-8-11(9-21-17)16-23-15(7-14(19)26)24-25(16)13-6-4-3-5-12(13)18/h3-6,8-10H,7H2,1-2H3,(H2,19,26)(H,20,21,22)
• InChIKey: SVMDWRJJCDHFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-fluorophenyl)-5-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-fluorophenyl)-5-[2-(isopropylamino)pyrimidin-5-yl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2-fluorophenyl)-5-[2-(isopropylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.61341
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.045726
• LogD (pH = 7.4): 2.0459113
• Log P: 2.0459137
• 摩尔折射率: 107.674 cm^3
• 极化性: 36.24816 Å^3
• 极化表面积: 111.61 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: 1.64
• LOG S: -3.19
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 6