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

• ChemBase编号: 738287
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: c1(N2CCN(CCn3ncnc3)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C14H21N7/c1-2-13-9-16-14(17-10-13)20-6-3-19(4-7-20)5-8-21-12-15-11-18-21/h9-12H,2-8H2,1H3
• InChIKey: FULPRXLRBQZVSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidine
• 别名: 5-ethyl-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3931951
• LogD (pH = 7.4): 1.0177244
• Log P: 1.1847363
• 摩尔折射率: 94.9557 cm^3
• 极化性: 30.582027 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5