2-tert-butyl-5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 778008
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: c1(C(=O)N2CCN(CCS(=O)(=O)C)CC2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H26N4O4S/c1-16(2,3)15-17-11-12(13(21)18-15)14(22)20-7-5-19(6-8-20)9-10-25(4,23)24/h11H,5-10H2,1-4H3,(H,17,18,21)
• InChIKey: NKRXIEUTVSUDGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-tert-butyl-5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-tert-butyl-5-({4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}carbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.879958
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1159387
• LogD (pH = 7.4): 1.1742158
• Log P: 1.1751591
• 摩尔折射率: 96.3328 cm^3
• 极化性: 37.220245 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5