4-(pyridin-4-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 833019
• 分子式: C16H16N8O
• 平均质量: 336.35124
• 单一同位素质量: 336.14470717
• SMILES: c1(C(=O)N2CCN(c3nc(c4ccncc4)ccn3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)c1nccc(n1)c1ccncc1
• InChI: InChI=1S/C16H16N8O/c25-15(14-19-11-20-22-14)23-7-9-24(10-8-23)16-18-6-3-13(21-16)12-1-4-17-5-2-12/h1-6,11H,7-10H2,(H,19,20,22)
• InChIKey: PWHBSAFVSMYQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-4-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-(pyridin-4-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 4-(4-pyridinyl)-2-[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.22624
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.82162803
• LogD (pH = 7.4): 0.78281856
• Log P: 0.84227544
• 摩尔折射率: 93.2184 cm^3
• 极化性: 34.751804 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.72
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 3