2-phenyl-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 571792
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: N1(c2ccncc2)CCN(Cc2cnc(nc2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)c1ncc(cn1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H21N5/c1-2-4-18(5-3-1)20-22-14-17(15-23-20)16-24-10-12-25(13-11-24)19-6-8-21-9-7-19/h1-9,14-15H,10-13,16H2
• InChIKey: KYOGNTBOBJDHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-phenyl-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-phenyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36634412
• LogD (pH = 7.4): 1.9097867
• Log P: 2.919882
• 摩尔折射率: 111.0678 cm^3
• 极化性: 38.681202 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.67
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4