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

• ChemBase编号: 670104
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: c1(nc(ncc1C)C)N1CCN(Cc2ccc(c3ncccc3)cc2)CC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCN(CC1)Cc1ccc(cc1)c1ccccn1)C
• InChI: InChI=1S/C22H25N5/c1-17-15-24-18(2)25-22(17)27-13-11-26(12-14-27)16-19-6-8-20(9-7-19)21-5-3-4-10-23-21/h3-10,15H,11-14,16H2,1-2H3
• InChIKey: MAHKXOFRFOUCTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6925359
• LogD (pH = 7.4): 3.8092608
• Log P: 4.246792
• 摩尔折射率: 110.4 cm^3
• 极化性: 42.910114 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: 3.2
• LOG S: -3.55
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4