methyl(pyrazin-2-ylmethyl)[2-(quinolin-4-yloxy)hex-5-en-1-yl]amine

• ChemBase编号: 693258
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c2c(ncc1)cccc2)OC(CN(Cc1nccnc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1ccnc2c1cccc2)CN(Cc1cnccn1)C
• InChI: InChI=1S/C21H24N4O/c1-3-4-7-18(16-25(2)15-17-14-22-12-13-23-17)26-21-10-11-24-20-9-6-5-8-19(20)21/h3,5-6,8-14,18H,1,4,7,15-16H2,2H3
• InChIKey: CCHYLICFKZYRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyrazin-2-ylmethyl)[2-(quinolin-4-yloxy)hex-5-en-1-yl]amine
• IUPAC传统名: methyl(pyrazin-2-ylmethyl)[2-(quinolin-4-yloxy)hex-5-en-1-yl]amine
• 别名: N-methyl-N-(pyrazin-2-ylmethyl)-2-(quinolin-4-yloxy)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): 0.896474
• LogD (pH = 7.4): 2.7093203
• Log P: 2.8867207
• 摩尔折射率: 102.4271 cm^3
• 极化性: 41.489906 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: 3.26
• LOG S: -3.52
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 9