5-[(pyrimidin-2-ylsulfanyl)methyl]-N-[1-(thiophen-2-yl)propan-2-yl]furan-2-carboxamide

• ChemBase编号: 541011
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: c1(C(=O)NC(Cc2sccc2)C)oc(cc1)CSc1ncccn1
• Canonical SMILES: CC(NC(=O)c1ccc(o1)CSc1ncccn1)Cc1cccs1
• InChI: InChI=1S/C17H17N3O2S2/c1-12(10-14-4-2-9-23-14)20-16(21)15-6-5-13(22-15)11-24-17-18-7-3-8-19-17/h2-9,12H,10-11H2,1H3,(H,20,21)
• InChIKey: BQEYZKYWLUIBGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(pyrimidin-2-ylsulfanyl)methyl]-N-[1-(thiophen-2-yl)propan-2-yl]furan-2-carboxamide
• IUPAC传统名: 5-[(pyrimidin-2-ylsulfanyl)methyl]-N-[1-(thiophen-2-yl)propan-2-yl]furan-2-carboxamide
• 别名: N-[1-methyl-2-(2-thienyl)ethyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.040068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2186122
• LogD (pH = 7.4): 3.2186801
• Log P: 3.218681
• 摩尔折射率: 97.2732 cm^3
• 极化性: 36.5553 Å^3
• 极化表面积: 68.02 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: 2.4
• LOG S: -3.88
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7