1-(4-methoxyphenyl)-5-methyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 651888
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(cc2)OC)n2c(nc1C)nccc2
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C20H21N5O3/c1-13-11-25(15-5-7-16(28-3)8-6-15)17(26)12-24(13)19(27)18-14(2)22-20-21-9-4-10-23(18)20/h4-10,13H,11-12H2,1-3H3
• InChIKey: SAXHNLUDHDEZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-methyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-5-methyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-5-methyl-4-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.284237
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.020314503
• LogD (pH = 7.4): 0.02038772
• Log P: 0.020388711
• 摩尔折射率: 104.5212 cm^3
• 极化性: 38.836853 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.66
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3