2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 595467
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CSc1nc(C)cc(=O)[nH]1)Cc1cscc1)C
• InChI: InChI=1S/C16H21N3O2S2/c1-11(2)7-19(8-13-4-5-22-9-13)15(21)10-23-16-17-12(3)6-14(20)18-16/h4-6,9,11H,7-8,10H2,1-3H3,(H,17,18,20)
• InChIKey: UNNQNTASFNDGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-isobutyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.703115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6229444
• LogD (pH = 7.4): 2.604554
• Log P: 2.6231866
• 摩尔折射率: 96.3985 cm^3
• 极化性: 36.36598 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.62
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 7