1-ethyl-4-{[4-(quinazolin-4-yl)piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 417632
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(Cc2cn(c(c2)C#N)CC)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C20H22N6/c1-2-25-14-16(11-17(25)12-21)13-24-7-9-26(10-8-24)20-18-5-3-4-6-19(18)22-15-23-20/h3-6,11,14-15H,2,7-10,13H2,1H3
• InChIKey: BASSQVGISSNMAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(quinazolin-4-yl)piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(quinazolin-4-yl)piperazin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(4-quinazolinyl)-1-piperazinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4128649
• LogD (pH = 7.4): 2.9306633
• Log P: 3.135622
• 摩尔折射率: 104.2085 cm^3
• 极化性: 39.94695 Å^3
• 极化表面积: 60.98 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: 1.85
• LOG S: -2.56
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 4