2-ethyl-5-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 429632
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(CN(Cc2cnc(nc2)CC)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: CCc1ncc(cn1)CN1CCN(C(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N4O/c1-5-19-21-12-16(13-22-19)14-23-10-11-24(20(2,3)15-23)17-6-8-18(25-4)9-7-17/h6-9,12-13H,5,10-11,14-15H2,1-4H3
• InChIKey: YLHPLERCOHERGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-5-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2766894
• LogD (pH = 7.4): 2.940778
• Log P: 3.3286307
• 摩尔折射率: 102.5851 cm^3
• 极化性: 39.08725 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.72
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5