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

• ChemBase编号: 530748
• 分子式: C14H24N6O2S
• 平均质量: 340.44436
• 单一同位素质量: 340.16814504
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)N2CCCC2)N)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)c1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C14H24N6O2S/c1-2-23(21,22)20-9-7-19(8-10-20)13-11-12(16-14(15)17-13)18-5-3-4-6-18/h11H,2-10H2,1H3,(H2,15,16,17)
• InChIKey: YDWLJJUDPSJXCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.02655
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4858187
• LogD (pH = 7.4): 0.6826833
• Log P: 0.78844565
• 摩尔折射率: 93.1886 cm^3
• 极化性: 34.291 Å^3
• 极化表面积: 95.66 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: 1.07
• LOG S: -2.6
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3