{2-[(2-ethyl-6-methylpyrimidin-4-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 473601
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(cc(nc1CC)C)OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1cc(C)nc(n1)CC)CN(Cc1cccnc1)C
• InChI: InChI=1S/C20H28N4O/c1-5-7-10-18(15-24(4)14-17-9-8-11-21-13-17)25-20-12-16(3)22-19(6-2)23-20/h5,8-9,11-13,18H,1,6-7,10,14-15H2,2-4H3
• InChIKey: JAXWORCKKMOFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2-ethyl-6-methylpyrimidin-4-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {2-[(2-ethyl-6-methylpyrimidin-4-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 2-[(2-ethyl-6-methylpyrimidin-4-yl)oxy]-N-methyl-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): 1.0191555
• LogD (pH = 7.4): 2.849659
• Log P: 3.8137496
• 摩尔折射率: 102.0055 cm^3
• 极化性: 39.306873 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -2.46
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 10