3-(4-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 853502
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: n1(c(CN2CCN(c3c(C#N)nccn3)CC2)ccc1)c1nccc(c1)C
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1cccn1c1nccc(c1)C
• InChI: InChI=1S/C20H21N7/c1-16-4-5-23-19(13-16)27-8-2-3-17(27)15-25-9-11-26(12-10-25)20-18(14-21)22-6-7-24-20/h2-8,13H,9-12,15H2,1H3
• InChIKey: IOVJCUYEHTZIMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5423592
• LogD (pH = 7.4): 2.7388756
• Log P: 2.8256679
• 摩尔折射率: 115.3263 cm^3
• 极化性: 39.286438 Å^3
• 极化表面积: 73.87 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: 1.55
• LOG S: -2.4
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 4