2-[(1-{[2-(dimethylamino)ethyl](methyl)amino}hex-5-en-2-yl)oxy]pyridine-4-carbonitrile

• ChemBase编号: 384464
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N#Cc1cc(ncc1)OC(CN(CCN(C)C)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(c1)C#N)CN(CCN(C)C)C
• InChI: InChI=1S/C17H26N4O/c1-5-6-7-16(14-21(4)11-10-20(2)3)22-17-12-15(13-18)8-9-19-17/h5,8-9,12,16H,1,6-7,10-11,14H2,2-4H3
• InChIKey: OCHSDXQHRCUHET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{[2-(dimethylamino)ethyl](methyl)amino}hex-5-en-2-yl)oxy]pyridine-4-carbonitrile
• IUPAC传统名: 2-[(1-{[2-(dimethylamino)ethyl](methyl)amino}hex-5-en-2-yl)oxy]pyridine-4-carbonitrile
• 别名: 2-[(1-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}pent-4-en-1-yl)oxy]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8882309
• LogD (pH = 7.4): 0.7096943
• Log P: 2.6099916
• 摩尔折射率: 90.6265 cm^3
• 极化性: 35.018547 Å^3
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.84
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 10