1-(3,5-dimethylphenyl)-4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase编号: 740735
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)c2occc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H22N4O2/c1-15-8-16(2)10-18(9-15)25-6-5-24(14-20(25)26)13-17-11-22-21(23-12-17)19-4-3-7-27-19/h3-4,7-12H,5-6,13-14H2,1-2H3
• InChIKey: SENDNPAAEWYBET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-{[2-(2-furyl)-5-pyrimidinyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.532238
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.800349
• LogD (pH = 7.4): 3.062138
• Log P: 3.0667439
• 摩尔折射率: 114.6582 cm^3
• 极化性: 40.015728 Å^3
• 极化表面积: 62.47 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: 2.44
• LOG S: -3.93
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4