2-(5-acetylthiophen-3-yl)-N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]acetamide

• ChemBase编号: 541435
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)Cc1cc(sc1)C(=O)C)C(C)(C)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1cc(=O)[nH]c(n1)C(C)(C)C
• InChI: InChI=1S/C17H21N3O3S/c1-10(21)13-5-11(9-24-13)6-14(22)18-8-12-7-15(23)20-16(19-12)17(2,3)4/h5,7,9H,6,8H2,1-4H3,(H,18,22)(H,19,20,23)
• InChIKey: FRXOAYJRHTZLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(2-tert-butyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.191399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4623674
• LogD (pH = 7.4): 1.4562839
• Log P: 1.4624487
• 摩尔折射率: 93.5308 cm^3
• 极化性: 35.211563 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: 0.33
• LOG S: -3.32
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 6