4-(2,4-dioxoimidazolidin-1-yl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]benzamide

• ChemBase编号: 817275
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2nc(nc(c2)O)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H15N5O4/c1-9-18-11(6-13(22)19-9)7-17-15(24)10-2-4-12(5-3-10)21-8-14(23)20-16(21)25/h2-6H,7-8H2,1H3,(H,17,24)(H,18,19,22)(H,20,23,25)
• InChIKey: CXLLODHREFMHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.063942
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.42509165
• LogD (pH = 7.4): 0.4159823
• Log P: 0.42521623
• 摩尔折射率: 87.369 cm^3
• 极化性: 32.503853 Å^3
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.73
• LOG S: -1.52
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 4