1-[2-(dimethylamino)ethyl]-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 767600
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: c1(n(c(cn1)CNC(=O)C1CN(C(=O)C1)CCN(C)C)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C15H25N5O2S/c1-18(2)5-6-20-10-11(7-13(20)21)14(22)16-8-12-9-17-15(23-4)19(12)3/h9,11H,5-8,10H2,1-4H3,(H,16,22)
• InChIKey: TUPNNLPIZCTVQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.286688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.429197
• LogD (pH = 7.4): -1.5804788
• Log P: -0.47975585
• 摩尔折射率: 92.5523 cm^3
• 极化性: 35.46818 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.11
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7