ethyl 2-[methyl(5-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}pyrimidin-2-yl)amino]acetate

• ChemBase编号: 662544
• 分子式: C17H24N8O3
• 平均质量: 388.42426
• 单一同位素质量: 388.19713667
• SMILES: c1(C(=O)N2CCN(Cc3cnc(nc3)N(CC(=O)OCC)C)CC2)nc[nH]n1
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CN1CCN(CC1)C(=O)c1nc[nH]n1)C
• InChI: InChI=1S/C17H24N8O3/c1-3-28-14(26)11-23(2)17-18-8-13(9-19-17)10-24-4-6-25(7-5-24)16(27)15-20-12-21-22-15/h8-9,12H,3-7,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: WFYXTSOMPDOEIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[methyl(5-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}pyrimidin-2-yl)amino]acetate
• IUPAC传统名: ethyl 2-[methyl(5-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}pyrimidin-2-yl)amino]acetate
• 别名: ethyl [methyl(5-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]methyl}pyrimidin-2-yl)amino]acetate

理论计算性质

JChem

• Acid pKa: 8.226919
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.3434749
• LogD (pH = 7.4): -0.13999854
• Log P: -0.07619658
• 摩尔折射率: 104.7561 cm^3
• 极化性: 38.135124 Å^3
• 极化表面积: 120.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.19
• 极化表面积: 120.44 Å^2
• 可自由旋转的化学键: 8