6-[(1-{[2-(dimethylamino)ethyl](methyl)amino}hex-5-en-2-yl)oxy]-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 423043
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: n1c(N(C)C)cncc1OC(CN(CCN(C)C)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1cncc(n1)N(C)C)CN(CCN(C)C)C
• InChI: InChI=1S/C17H31N5O/c1-7-8-9-15(14-22(6)11-10-20(2)3)23-17-13-18-12-16(19-17)21(4)5/h7,12-13,15H,1,8-11,14H2,2-6H3
• InChIKey: NFTOUDLAQZGYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-{[2-(dimethylamino)ethyl](methyl)amino}hex-5-en-2-yl)oxy]-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 6-[(1-{[2-(dimethylamino)ethyl](methyl)amino}hex-5-en-2-yl)oxy]-N,N-dimethylpyrazin-2-amine
• 别名: N-(2-{[6-(dimethylamino)pyrazin-2-yl]oxy}hex-5-en-1-yl)-N,N',N'-trimethylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2495531
• LogD (pH = 7.4): 0.3487309
• Log P: 2.2387245
• 摩尔折射率: 97.4901 cm^3
• 极化性: 37.112015 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.66
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 11