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

• ChemBase编号: 327043
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)c2occc2)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C22H24N4O2/c1-16-5-6-18(10-17(16)2)14-26-8-7-25(15-21(26)27)13-19-11-23-22(24-12-19)20-4-3-9-28-20/h3-6,9-12H,7-8,13-15H2,1-2H3
• InChIKey: DMXBGRRVISDRNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7992604
• LogD (pH = 7.4): 3.1345136
• Log P: 3.1410089
• 摩尔折射率: 119.4932 cm^3
• 极化性: 41.86789 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.99
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5