1-{2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl}-4-methyl-1,4-diazepane

• ChemBase编号: 422295
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(ncnc(c1)OC)OC(CN1CCN(CCC1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncnc(c1)OC)CN1CCCN(CC1)C
• InChI: InChI=1S/C17H28N4O2/c1-4-5-7-15(13-21-9-6-8-20(2)10-11-21)23-17-12-16(22-3)18-14-19-17/h4,12,14-15H,1,5-11,13H2,2-3H3
• InChIKey: YOGXRKINOFITLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl}-4-methyl-1,4-diazepane
• IUPAC传统名: 1-{2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl}-4-methyl-1,4-diazepane
• 别名: 1-{2-[(6-methoxypyrimidin-4-yl)oxy]hex-5-en-1-yl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0081675
• LogD (pH = 7.4): 0.6334189
• Log P: 2.3732786
• 摩尔折射率: 93.3992 cm^3
• 极化性: 35.918617 Å^3
• 极化表面积: 50.72 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: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.78
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8