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

• ChemBase编号: 558892
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H19N5O2/c1-13-4-6-15(7-5-13)23-11-10-22(12-16(23)25)18(26)17-14(2)21-19-20-8-3-9-24(17)19/h3-9H,10-12H2,1-2H3
• InChIKey: MQHAZTHWKGLVLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293391
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27483174
• LogD (pH = 7.4): 0.27490535
• Log P: 0.27490634
• 摩尔折射率: 98.6804 cm^3
• 极化性: 36.22549 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.57
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2