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

• ChemBase编号: 397928
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(CN(Cc2cnc(nc2)CCOC)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COCCc1ncc(cn1)CN1CCN(C(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N4O2/c1-21(2)16-24(15-17-13-22-20(23-14-17)9-12-26-3)10-11-25(21)18-5-7-19(27-4)8-6-18/h5-8,13-14H,9-12,15-16H2,1-4H3
• InChIKey: LNHDBRAXOSGDNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6034878
• LogD (pH = 7.4): 2.2618508
• Log P: 2.6408713
• 摩尔折射率: 109.111 cm^3
• 极化性: 41.61366 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.5
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7