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

• ChemBase编号: 836606
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(c(ncn1)C)C)N1CCN(Cc2c(c(c(cc2)OC)C)OC)CC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-16(3)21-13-22-20(14)24-10-8-23(9-11-24)12-17-6-7-18(25-4)15(2)19(17)26-5/h6-7,13H,8-12H2,1-5H3
• InChIKey: OTUANQWOMKGUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine
• IUPAC传统名: 4-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine
• 别名: 4-[4-(2,4-dimethoxy-3-methylbenzyl)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): 1.442472
• LogD (pH = 7.4): 3.031473
• Log P: 3.1667
• 摩尔折射率: 105.7274 cm^3
• 极化性: 39.599934 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: 2.64
• LOG S: -3.05
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5