2-[4-({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)pyrimidin-5-yl]acetic acid

• ChemBase编号: 846136
• 分子式: C15H15N7O2
• 平均质量: 325.3253
• 单一同位素质量: 325.12872276
• SMILES: n1c(n[nH]c1CCNc1c(CC(=O)O)cncn1)c1cnccc1
• Canonical SMILES: OC(=O)Cc1cncnc1NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C15H15N7O2/c23-13(24)6-11-8-17-9-19-14(11)18-5-3-12-20-15(22-21-12)10-2-1-4-16-7-10/h1-2,4,7-9H,3,5-6H2,(H,23,24)(H,17,18,19)(H,20,21,22)
• InChIKey: IWDZSGFJLXKVOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.244681
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.2168344
• LogD (pH = 7.4): -2.6339722
• Log P: -0.98154694
• 摩尔折射率: 99.2919 cm^3
• 极化性: 32.42198 Å^3
• 极化表面积: 129.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.25
• LOG S: -1.66
• 极化表面积: 129.57 Å^2
• 可自由旋转的化学键: 7