1-(2-methoxyphenyl)-2,2-dimethyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazine

• ChemBase编号: 339894
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C21H25N5O2/c1-15-18(25-11-7-10-22-20(25)23-15)19(27)24-12-13-26(21(2,3)14-24)16-8-5-6-9-17(16)28-4/h5-11H,12-14H2,1-4H3
• InChIKey: PTWGUXLQBDWHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazine
• 别名: 3-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-2-methylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4340659
• LogD (pH = 7.4): 1.4343749
• Log P: 1.4343789
• 摩尔折射率: 110.1992 cm^3
• 极化性: 40.593655 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.69
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3