4-ethyl-6-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 511968
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(N2CCN(Cc3ncc[nH]3)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C14H20N6/c1-2-12-9-14(18-11-17-12)20-7-5-19(6-8-20)10-13-15-3-4-16-13/h3-4,9,11H,2,5-8,10H2,1H3,(H,15,16)
• InChIKey: MPOAGPJVTKHESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-ethyl-6-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]pyrimidine
• 别名: 4-ethyl-6-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.618451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10116019
• LogD (pH = 7.4): 1.0669255
• Log P: 1.110432
• 摩尔折射率: 79.6273 cm^3
• 极化性: 29.691711 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -0.87
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4