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

• ChemBase编号: 779675
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(CN(CC(Oc2cc(ncc2)C)CCC=C)C)cncc1
• Canonical SMILES: C=CCCC(Oc1ccnc(c1)C)CN(Cc1cnccn1)C
• InChI: InChI=1S/C18H24N4O/c1-4-5-6-18(23-17-7-8-20-15(2)11-17)14-22(3)13-16-12-19-9-10-21-16/h4,7-12,18H,1,5-6,13-14H2,2-3H3
• InChIKey: PLBJBCITRJYZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[(2-methylpyridin-4-yl)oxy]hex-5-en-1-yl})(pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl({2-[(2-methylpyridin-4-yl)oxy]hex-5-en-1-yl})(pyrazin-2-ylmethyl)amine
• 别名: N-methyl-2-[(2-methylpyridin-4-yl)oxy]-N-(pyrazin-2-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): -1.1665518
• LogD (pH = 7.4): 1.2751199
• Log P: 1.6427637
• 摩尔折射率: 90.9404 cm^3
• 极化性: 35.69088 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: 2.37
• LOG S: 0.37
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 9