2,5-dimethyl-3-(4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 590434
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1(c(CN2CCN(c3nc(cnc3C)C)CC2)ccc1)c1cnccc1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C20H24N6/c1-16-13-22-17(2)20(23-16)25-11-9-24(10-12-25)15-19-6-4-8-26(19)18-5-3-7-21-14-18/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: DOKLZNMJPNUJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-(4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2,5-dimethyl-3-(4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2,5-dimethyl-3-{4-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]piperazin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.014890811
• LogD (pH = 7.4): 1.55787
• Log P: 1.7385827
• 摩尔折射率: 113.805 cm^3
• 极化性: 39.89972 Å^3
• 极化表面积: 50.08 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: 2.34
• LOG S: -2.73
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4