N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 448186
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: c1(c(=O)[nH]c(nc1)SC)C(=O)Nc1n(ncc1)C(C(C)C)C
• Canonical SMILES: CSc1ncc(c(=O)[nH]1)C(=O)Nc1ccnn1C(C(C)C)C
• InChI: InChI=1S/C14H19N5O2S/c1-8(2)9(3)19-11(5-6-16-19)17-12(20)10-7-15-14(22-4)18-13(10)21/h5-9H,1-4H3,(H,17,20)(H,15,18,21)
• InChIKey: IBHKEVXQJXMVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-2-(methylsulfanyl)-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-(methylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.4487705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.063909
• LogD (pH = 7.4): 2.0316358
• Log P: 2.064411
• 摩尔折射率: 97.9403 cm^3
• 极化性: 32.611687 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.54
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5