1-(2-methylphenyl)-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase编号: 377633
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)c2ncccc2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1=O)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H21N5O/c1-16-6-2-3-8-19(16)26-11-10-25(15-20(26)27)14-17-12-23-21(24-13-17)18-7-4-5-9-22-18/h2-9,12-13H,10-11,14-15H2,1H3
• InChIKey: GBVVHQAATOYYHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(2-methylphenyl)-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• 别名: 1-(2-methylphenyl)-4-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.531153
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4235682
• LogD (pH = 7.4): 2.660647
• Log P: 2.664687
• 摩尔折射率: 114.6972 cm^3
• 极化性: 40.493076 Å^3
• 极化表面积: 62.22 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: 2.1
• LOG S: -3.61
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4