4-({1-[methyl(pyrazin-2-ylmethyl)amino]hex-5-en-2-yl}oxy)benzonitrile

• ChemBase编号: 537252
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N#Cc1ccc(OC(CN(Cc2nccnc2)C)CCC=C)cc1
• Canonical SMILES: C=CCCC(Oc1ccc(cc1)C#N)CN(Cc1cnccn1)C
• InChI: InChI=1S/C19H22N4O/c1-3-4-5-19(24-18-8-6-16(12-20)7-9-18)15-23(2)14-17-13-21-10-11-22-17/h3,6-11,13,19H,1,4-5,14-15H2,2H3
• InChIKey: GAGSIZPRQXAQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[methyl(pyrazin-2-ylmethyl)amino]hex-5-en-2-yl}oxy)benzonitrile
• IUPAC传统名: 4-({1-[methyl(pyrazin-2-ylmethyl)amino]hex-5-en-2-yl}oxy)benzonitrile
• 别名: 4-[(1-{[methyl(pyrazin-2-ylmethyl)amino]methyl}pent-4-en-1-yl)oxy]benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99120456
• LogD (pH = 7.4): 2.412711
• Log P: 2.5851622
• 摩尔折射率: 94.2274 cm^3
• 极化性: 36.657722 Å^3
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -1.67
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 9