2-(2-methylphenyl)-5-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 543751
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: N1(c2nccnc2)CCN(Cc2cnc(nc2)c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C20H22N6/c1-16-4-2-3-5-18(16)20-23-12-17(13-24-20)15-25-8-10-26(11-9-25)19-14-21-6-7-22-19/h2-7,12-14H,8-11,15H2,1H3
• InChIKey: QSHROMGNNYRELN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5064784
• LogD (pH = 7.4): 2.7178144
• Log P: 2.812297
• 摩尔折射率: 114.2656 cm^3
• 极化性: 39.534794 Å^3
• 极化表面积: 58.04 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: 2.37
• LOG S: -2.74
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4