4-{2-[(6-ethyl-2-methylpyrimidin-4-yl)oxy]hex-5-en-1-yl}thiomorpholine

• ChemBase编号: 715910
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: n1c(cc(nc1C)CC)OC(CN1CCSCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1cc(CC)nc(n1)C)CN1CCSCC1
• InChI: InChI=1S/C17H27N3OS/c1-4-6-7-16(13-20-8-10-22-11-9-20)21-17-12-15(5-2)18-14(3)19-17/h4,12,16H,1,5-11,13H2,2-3H3
• InChIKey: IYMSDOFXBAGMQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(6-ethyl-2-methylpyrimidin-4-yl)oxy]hex-5-en-1-yl}thiomorpholine
• IUPAC传统名: 4-{2-[(6-ethyl-2-methylpyrimidin-4-yl)oxy]hex-5-en-1-yl}thiomorpholine
• 别名: 4-{2-[(6-ethyl-2-methylpyrimidin-4-yl)oxy]hex-5-en-1-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.145854
• LogD (pH = 7.4): 2.9396431
• Log P: 3.6332293
• 摩尔折射率: 94.9099 cm^3
• 极化性: 36.62329 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.62
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8