2-ethoxy-5-(2-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase编号: 827946
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(cc(c2nc(ncc2)NCCc2ncnn2C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCCc1ncnn1C
• InChI: InChI=1S/C18H20N6O3/c1-3-27-15-5-4-12(10-13(15)17(25)26)14-6-8-19-18(23-14)20-9-7-16-21-11-22-24(16)2/h4-6,8,10-11H,3,7,9H2,1-2H3,(H,25,26)(H,19,20,23)
• InChIKey: UVJFDYMYDBANSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-(2-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC传统名: 2-ethoxy-5-(2-{[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid
• 别名: 2-ethoxy-5-(2-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.4491563
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.029704936
• LogD (pH = 7.4): -1.471236
• Log P: 1.0177072
• 摩尔折射率: 112.8108 cm^3
• 极化性: 38.21544 Å^3
• 极化表面积: 115.05 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: 7
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.04
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 8