2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]benzamide

• ChemBase编号: 620122
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: C1(=O)N(c2c(C(=O)NCc3n(cnc3)CC)cccc2)CCC(=O)N1
• Canonical SMILES: CCn1cncc1CNC(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C17H19N5O3/c1-2-21-11-18-9-12(21)10-19-16(24)13-5-3-4-6-14(13)22-8-7-15(23)20-17(22)25/h3-6,9,11H,2,7-8,10H2,1H3,(H,19,24)(H,20,23,25)
• InChIKey: HSBPCPZOVYRSAI-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-imidazol-5-yl)methyl]benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.123764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6268742
• LogD (pH = 7.4): -0.18365888
• Log P: -0.15076862
• 摩尔折射率: 91.4851 cm^3
• 极化性: 34.116615 Å^3
• 极化表面积: 96.33 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: 0.08
• LOG S: -3.07
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5