5-ethyl-2-{4-[(4-methylphenyl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 348693
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(N2CCN(Cc3ccc(cc3)C)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H24N4/c1-3-16-12-19-18(20-13-16)22-10-8-21(9-11-22)14-17-6-4-15(2)5-7-17/h4-7,12-13H,3,8-11,14H2,1-2H3
• InChIKey: WHNXCVWZVLVSLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{4-[(4-methylphenyl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-{4-[(4-methylphenyl)methyl]piperazin-1-yl}pyrimidine
• 别名: 5-ethyl-2-[4-(4-methylbenzyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8274018
• LogD (pH = 7.4): 3.489085
• Log P: 3.8795695
• 摩尔折射率: 92.443 cm^3
• 极化性: 34.662632 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.03
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4