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

• ChemBase编号: 383881
• 分子式: C14H21N7O2
• 平均质量: 319.36224
• 单一同位素质量: 319.17567295
• SMILES: c1(nc(cc(n1)OC)OC)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C14H21N7O2/c1-22-12-9-13(23-2)18-14(17-12)20-6-3-19(4-7-20)5-8-21-11-15-10-16-21/h9-11H,3-8H2,1-2H3
• InChIKey: VAUBZXXZPJOTHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.31011942
• LogD (pH = 7.4): 0.9822819
• Log P: 1.1003188
• 摩尔折射率: 98.8669 cm^3
• 极化性: 32.07467 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.99
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6