2-[4-(2-amino-6-methoxypyrimidin-4-yl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 741010
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n1c(N2CCN(CC(=O)N3CCCCC3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C16H26N6O2/c1-24-14-11-13(18-16(17)19-14)21-9-7-20(8-10-21)12-15(23)22-5-3-2-4-6-22/h11H,2-10,12H2,1H3,(H2,17,18,19)
• InChIKey: QLOOYMAWRNTZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)piperazin-1-yl]-1-(piperidin-1-yl)ethanone
• 别名: 4-methoxy-6-{4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.352177
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8453715
• LogD (pH = 7.4): 0.744811
• Log P: 0.8547617
• 摩尔折射率: 94.7798 cm^3
• 极化性: 34.904617 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.21
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4