1-(4-{2-[(2-methylpyrimidin-4-yl)oxy]hex-5-en-1-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 482610
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)C)CCN(CC(Oc2nc(ncc2)C)CCC=C)CC1
• Canonical SMILES: C=CCCC(Oc1ccnc(n1)C)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H26N4O2/c1-4-5-6-16(23-17-7-8-18-14(2)19-17)13-20-9-11-21(12-10-20)15(3)22/h4,7-8,16H,1,5-6,9-13H2,2-3H3
• InChIKey: AAUMPVDLHAUWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(2-methylpyrimidin-4-yl)oxy]hex-5-en-1-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[(2-methylpyrimidin-4-yl)oxy]hex-5-en-1-yl}piperazin-1-yl)ethanone
• 别名: 4-({1-[(4-acetylpiperazin-1-yl)methyl]pent-4-en-1-yl}oxy)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15533923
• LogD (pH = 7.4): 1.4835322
• Log P: 1.6123968
• 摩尔折射率: 90.6527 cm^3
• 极化性: 34.84873 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.87
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7