methyl 6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate

• ChemBase编号: 589541
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(CN(c2cc(C(=O)OC)ncn2)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)c1ncnc(c1)C(=O)OC
• InChI: InChI=1S/C19H24N4O3/c1-19(2)12-22(17-11-16(18(24)26-4)20-13-21-17)9-10-23(19)14-5-7-15(25-3)8-6-14/h5-8,11,13H,9-10,12H2,1-4H3
• InChIKey: GTOWZDKVSRNZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2113519
• LogD (pH = 7.4): 3.2191837
• Log P: 3.2192843
• 摩尔折射率: 101.1865 cm^3
• 极化性: 37.69092 Å^3
• 极化表面积: 67.79 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: 2.53
• LOG S: -3.96
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5