2-(4-methyl-6-{[2-(2-methylpropanesulfonyl)ethyl]amino}pyrimidin-2-yl)phenol

• ChemBase编号: 690673
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(nc(cc(n1)C)NCCS(=O)(=O)CC(C)C)c1c(O)cccc1
• Canonical SMILES: CC(CS(=O)(=O)CCNc1cc(C)nc(n1)c1ccccc1O)C
• InChI: InChI=1S/C17H23N3O3S/c1-12(2)11-24(22,23)9-8-18-16-10-13(3)19-17(20-16)14-6-4-5-7-15(14)21/h4-7,10,12,21H,8-9,11H2,1-3H3,(H,18,19,20)
• InChIKey: QLVQUJYOVMRXNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{[2-(2-methylpropanesulfonyl)ethyl]amino}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{[2-(2-methylpropanesulfonyl)ethyl]amino}pyrimidin-2-yl)phenol
• 别名: 2-(4-{[2-(isobutylsulfonyl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.3829255
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1052492
• LogD (pH = 7.4): 2.2212405
• Log P: 2.3674788
• 摩尔折射率: 106.9417 cm^3
• 极化性: 37.544907 Å^3
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -1.55
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 7