5-methyl-1-(4-methylphenyl)-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 440786
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O3/c1-14-6-8-16(9-7-14)25-12-15(2)24(13-19(25)26)21(28)17-11-22-18-5-3-4-10-23(18)20(17)27/h3-11,15H,12-13H2,1-2H3
• InChIKey: LJQCONBITUVFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one
• 别名: 3-{[2-methyl-4-(4-methylphenyl)-5-oxo-1-piperazinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 14.283208
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3005413
• LogD (pH = 7.4): 1.3005415
• Log P: 1.3005416
• 摩尔折射率: 105.5878 cm^3
• 极化性: 39.319565 Å^3
• 极化表面积: 73.29 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: 1.15
• LOG S: -2.93
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 2