N-(1-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 736188
• 分子式: C15H26N4O2S2
• 平均质量: 358.52254
• 单一同位素质量: 358.14971809
• SMILES: S(=O)(=O)(NC1CCN(Cc2cnc(nc2)SC(CC)C)CC1)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCC(CC1)NS(=O)(=O)C)C
• InChI: InChI=1S/C15H26N4O2S2/c1-4-12(2)22-15-16-9-13(10-17-15)11-19-7-5-14(6-8-19)18-23(3,20)21/h9-10,12,14,18H,4-8,11H2,1-3H3
• InChIKey: GELHJZNLZJOXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{[2-(sec-butylthio)pyrimidin-5-yl]methyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1124665
• LogD (pH = 7.4): 0.8619665
• Log P: 0.911548
• 摩尔折射率: 96.1863 cm^3
• 极化性: 37.993557 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.9
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6