2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide

• ChemBase编号: 322968
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C1(=O)N(c2c(C(=O)N(Cc3cn(nc3)CC)C)cccc2)CCC(=O)N1
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1ccccc1N1CCC(=O)NC1=O)C
• InChI: InChI=1S/C18H21N5O3/c1-3-22-12-13(10-19-22)11-21(2)17(25)14-6-4-5-7-15(14)23-9-8-16(24)20-18(23)26/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,20,24,26)
• InChIKey: INYHLYJGQWMXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.124011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47548407
• LogD (pH = 7.4): 0.47547835
• Log P: 0.47556034
• 摩尔折射率: 107.5562 cm^3
• 极化性: 35.941425 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 0.32
• LOG S: -3.38
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5