3-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}-2,2-dimethylpropan-1-ol

• ChemBase编号: 349024
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCC(CO)(C)C)C1CNCCC1
• Canonical SMILES: OCC(CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)(C)C
• InChI: InChI=1S/C15H26N4O3S/c1-15(2,10-20)9-18-14-17-8-12(23(3,21)22)13(19-14)11-5-4-6-16-7-11/h8,11,16,20H,4-7,9-10H2,1-3H3,(H,17,18,19)
• InChIKey: GSNPSDCRPHLGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}-2,2-dimethylpropan-1-ol
• 别名: 2,2-dimethyl-3-{[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.200793
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.3608053
• LogD (pH = 7.4): -2.106919
• Log P: -0.22600347
• 摩尔折射率: 91.6518 cm^3
• 极化性: 35.45979 Å^3
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.88
• LOG S: 0.06
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6