N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide

• ChemBase编号: 562325
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)NCCc1n(ncc1)C
• Canonical SMILES: O=C(CSc1nc(C)cc(=O)[nH]1)NCCc1ccnn1C
• InChI: InChI=1S/C13H17N5O2S/c1-9-7-11(19)17-13(16-9)21-8-12(20)14-5-3-10-4-6-15-18(10)2/h4,6-7H,3,5,8H2,1-2H3,(H,14,20)(H,16,17,19)
• InChIKey: MAJMYPBTVVDTRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
• IUPAC传统名: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]acetamide
• 别名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.703132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2177736
• LogD (pH = 7.4): -0.23604722
• Log P: -0.2174137
• 摩尔折射率: 94.2981 cm^3
• 极化性: 30.790552 Å^3
• 极化表面积: 88.38 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: -0.15
• LOG S: -2.62
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6