2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 524605
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cccn1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H19N5O2S/c1-13-10-16(24)22-18(20-13)26-12-17(25)21-15(11-23-9-5-8-19-23)14-6-3-2-4-7-14/h2-10,15H,11-12H2,1H3,(H,21,25)(H,20,22,24)
• InChIKey: WZFHOAAEACKMBW-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-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.703114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.663741
• LogD (pH = 7.4): 1.645479
• Log P: 1.6641134
• 摩尔折射率: 113.3144 cm^3
• 极化性: 38.58076 Å^3
• 极化表面积: 88.38 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: 2
• Log P: 1.96
• LOG S: -3.57
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 7