4-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine

• ChemBase编号: 572704
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(c(c(ncn1)C)C)N1CCN(Cc2c(c(cc(c2)Cl)OC)OC)CC1
• Canonical SMILES: COc1c(CN2CCN(CC2)c2ncnc(c2C)C)cc(cc1OC)Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-13-14(2)21-12-22-19(13)24-7-5-23(6-8-24)11-15-9-16(20)10-17(25-3)18(15)26-4/h9-10,12H,5-8,11H2,1-4H3
• InChIKey: OLTZPUHHGUTLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine
• IUPAC传统名: 4-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine
• 别名: 4-[4-(5-chloro-2,3-dimethoxybenzyl)piperazin-1-yl]-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0985088
• LogD (pH = 7.4): 3.2226653
• Log P: 3.2573233
• 摩尔折射率: 105.491 cm^3
• 极化性: 39.71139 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.5
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5