2-{4-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 837882
• 分子式: C16H16N8O
• 平均质量: 336.35124
• 单一同位素质量: 336.14470717
• SMILES: n1(c2nc(C(=O)N3CCN(c4ncccn4)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H16N8O/c25-15(13-3-1-4-14(21-13)24-11-19-20-12-24)22-7-9-23(10-8-22)16-17-5-2-6-18-16/h1-6,11-12H,7-10H2
• InChIKey: YJBUHVOVMOPCOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperazin-1-yl}pyrimidine
• 别名: 2-(4-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.32788068
• LogD (pH = 7.4): 0.33007392
• Log P: 0.33010194
• 摩尔折射率: 104.0379 cm^3
• 极化性: 33.448254 Å^3
• 极化表面积: 92.93 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: 0
• Log P: -0.7
• LOG S: -2.37
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3