2-(6-{1,4-diazabicyclo[3.2.2]nonan-4-yl}-2-methylpyrimidin-4-yl)ethan-1-amine

• ChemBase编号: 690127
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(N2C3CCN(CC2)CC3)nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCN2CCC1CC2
• InChI: InChI=1S/C14H23N5/c1-11-16-12(2-5-15)10-14(17-11)19-9-8-18-6-3-13(19)4-7-18/h10,13H,2-9,15H2,1H3
• InChIKey: SIRPHLYLNBYIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-{1,4-diazabicyclo[3.2.2]nonan-4-yl}-2-methylpyrimidin-4-yl)ethan-1-amine
• IUPAC传统名: 2-(6-{1,4-diazabicyclo[3.2.2]nonan-4-yl}-2-methylpyrimidin-4-yl)ethanamine
• 别名: 2-[6-(1,4-diazabicyclo[3.2.2]non-4-yl)-2-methylpyrimidin-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2309866
• LogD (pH = 7.4): -2.3487668
• Log P: 0.72615457
• 摩尔折射率: 78.2215 cm^3
• 极化性: 29.528364 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -0.22
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3