N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide

• ChemBase编号: 520009
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: C1(=C(c2sccc2)CCC1=O)CC(=O)NCCc1cc(=O)[nH]cn1
• Canonical SMILES: O=C(CC1=C(CCC1=O)c1cccs1)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H17N3O3S/c21-14-4-3-12(15-2-1-7-24-15)13(14)9-17(23)18-6-5-11-8-16(22)20-10-19-11/h1-2,7-8,10H,3-6,9H2,(H,18,23)(H,19,20,22)
• InChIKey: URWPFVSTFVZUDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide
• IUPAC传统名: N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide
• 别名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-[5-oxo-2-(2-thienyl)cyclopent-1-en-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.431183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58266914
• LogD (pH = 7.4): 0.57919353
• Log P: 0.58275676
• 摩尔折射率: 92.1751 cm^3
• 极化性: 34.326454 Å^3
• 极化表面积: 87.63 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: 2
• Log P: -0.43
• LOG S: -2.65
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 6