6-{4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 423747
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: N1(c2nc(C#N)ccc2)CCN(CC(CN(C)C)(C)C)CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCN(CC1)CC(CN(C)C)(C)C
• InChI: InChI=1S/C17H27N5/c1-17(2,13-20(3)4)14-21-8-10-22(11-9-21)16-7-5-6-15(12-18)19-16/h5-7H,8-11,13-14H2,1-4H3
• InChIKey: XZQFUJVRJDTPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8493361
• LogD (pH = 7.4): 0.23822543
• Log P: 2.5974202
• 摩尔折射率: 91.6867 cm^3
• 极化性: 34.996017 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.15
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 5