methyl[2-(pyrazin-2-yloxy)hex-5-en-1-yl](pyridin-3-ylmethyl)amine

• ChemBase编号: 771431
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nccnc1)OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1cnccn1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C17H22N4O/c1-3-4-7-16(22-17-12-19-9-10-20-17)14-21(2)13-15-6-5-8-18-11-15/h3,5-6,8-12,16H,1,4,7,13-14H2,2H3
• InChIKey: DTZYWFRGBFDUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(pyrazin-2-yloxy)hex-5-en-1-yl](pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl[2-(pyrazin-2-yloxy)hex-5-en-1-yl](pyridin-3-ylmethyl)amine
• 别名: N-methyl-2-(pyrazin-2-yloxy)-N-(pyridin-3-ylmethyl)hex-5-en-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6713852
• LogD (pH = 7.4): 1.1019495
• Log P: 2.0243793
• 摩尔折射率: 87.1846 cm^3
• 极化性: 33.931488 Å^3
• 极化表面积: 51.14 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: 2.67
• LOG S: -1.35
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 9