5-{4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl}-2-ethylpyrimidine

• ChemBase编号: 832580
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CCN(Cc2c(ccc(c2)OC)OC)CC1)c1cnc(nc1)CC
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)C(=O)c1cnc(nc1)CC)OC
• InChI: InChI=1S/C20H26N4O3/c1-4-19-21-12-16(13-22-19)20(25)24-9-7-23(8-10-24)14-15-11-17(26-2)5-6-18(15)27-3/h5-6,11-13H,4,7-10,14H2,1-3H3
• InChIKey: BAQDFUMTSRLVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl}-2-ethylpyrimidine
• IUPAC传统名: 5-{4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl}-2-ethylpyrimidine
• 别名: 5-{[4-(2,5-dimethoxybenzyl)-1-piperazinyl]carbonyl}-2-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0937929
• LogD (pH = 7.4): 1.6011004
• Log P: 1.6135535
• 摩尔折射率: 104.4345 cm^3
• 极化性: 39.621788 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.39
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6