1-(2,2-dimethylpropyl)-4-({[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amino)pyrrolidin-2-one

• ChemBase编号: 488729
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: N1(C(=O)CC(C1)NCc1cnc(nc1)SC)CC(C)(C)C
• Canonical SMILES: CSc1ncc(cn1)CNC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C15H24N4OS/c1-15(2,3)10-19-9-12(5-13(19)20)16-6-11-7-17-14(21-4)18-8-11/h7-8,12,16H,5-6,9-10H2,1-4H3
• InChIKey: NFNFSICNZOHIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-({[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-({[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amino)pyrrolidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-4-({[2-(methylthio)-5-pyrimidinyl]methyl}amino)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5538126
• LogD (pH = 7.4): 1.1698647
• Log P: 1.7810391
• 摩尔折射率: 86.9183 cm^3
• 极化性: 33.874886 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -1.9
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5