4-[4-(ethanesulfonyl)piperazin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 367817
• 分子式: C14H24N6O3S
• 平均质量: 356.44376
• 单一同位素质量: 356.16305966
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)N2CCOCC2)N)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C14H24N6O3S/c1-2-24(21,22)20-5-3-18(4-6-20)12-11-13(17-14(15)16-12)19-7-9-23-10-8-19/h11H,2-10H2,1H3,(H2,15,16,17)
• InChIKey: NQILSOPBQWNMHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(ethanesulfonyl)piperazin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(ethanesulfonyl)piperazin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-[4-(ethylsulfonyl)piperazin-1-yl]-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019833
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.0761386
• LogD (pH = 7.4): 0.067493536
• Log P: 0.16414775
• 摩尔折射率: 94.7221 cm^3
• 极化性: 35.027573 Å^3
• 极化表面积: 104.89 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.19
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 3