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

• ChemBase编号: 597526
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(nc(cc(n1)OC)OC)OC(CN1CCN(CCC1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nc(OC)cc(n1)OC)CN1CCCN(CC1)C
• InChI: InChI=1S/C18H30N4O3/c1-5-6-8-15(14-22-10-7-9-21(2)11-12-22)25-18-19-16(23-3)13-17(20-18)24-4/h5,13,15H,1,6-12,14H2,2-4H3
• InChIKey: UVGFOGOXXVJBJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.46751863
• LogD (pH = 7.4): 1.1789488
• Log P: 2.8943934
• 摩尔折射率: 99.8084 cm^3
• 极化性: 38.449932 Å^3
• 极化表面积: 59.95 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: 7
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.91
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 9