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

• ChemBase编号: 314368
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)c2ncccc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H23N5O/c1-16-9-17(2)11-19(10-16)27-8-7-26(15-21(27)28)14-18-12-24-22(25-13-18)20-5-3-4-6-23-20/h3-6,9-13H,7-8,14-15H2,1-2H3
• InChIKey: CUYZPANGQJOQGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.532238
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8910506
• LogD (pH = 7.4): 3.159725
• Log P: 3.1644938
• 摩尔折射率: 119.7384 cm^3
• 极化性: 42.258247 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: 2.56
• LOG S: -4.11
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4