3-(2,5-dimethoxyphenyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}pyrrolidine

• ChemBase编号: 693148
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1c(C)nc2n1cccn2)OC
• InChI: InChI=1S/C20H22N4O3/c1-13-18(24-9-4-8-21-20(24)22-13)19(25)23-10-7-14(12-23)16-11-15(26-2)5-6-17(16)27-3/h4-6,8-9,11,14H,7,10,12H2,1-3H3
• InChIKey: UJMPQQCGKAAGAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}pyrrolidine
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}pyrrolidine
• 别名: 3-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]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): 0.7458147
• LogD (pH = 7.4): 0.7458894
• Log P: 0.7458904
• 摩尔折射率: 103.1644 cm^3
• 极化性: 38.29651 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.31
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4