4-({[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}amino)pyrimidine-5-carboxylic acid

• ChemBase编号: 734155
• 分子式: C12H10N8O2
• 平均质量: 298.2602
• 单一同位素质量: 298.0926716
• SMILES: c1(nc([nH]n1)CNc1c(C(=O)O)cncn1)c1nccnc1
• Canonical SMILES: OC(=O)c1cncnc1NCc1[nH]nc(n1)c1nccnc1
• InChI: InChI=1S/C12H10N8O2/c21-12(22)7-3-14-6-17-10(7)16-5-9-18-11(20-19-9)8-4-13-1-2-15-8/h1-4,6H,5H2,(H,21,22)(H,14,16,17)(H,18,19,20)
• InChIKey: GURYHZPJIGADNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}amino)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-({[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}amino)pyrimidine-5-carboxylic acid
• 别名: 4-{[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.499844
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.2059633
• LogD (pH = 7.4): -2.774835
• Log P: -0.91691965
• 摩尔折射率: 88.0122 cm^3
• 极化性: 27.987495 Å^3
• 极化表面积: 142.46 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: 8
• 质子供体: 3
• Log P: 1.49
• LOG S: -1.68
• 极化表面积: 142.46 Å^2
• 可自由旋转的化学键: 5