4-(2,4-dioxoimidazolidin-1-yl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]benzamide

• ChemBase编号: 490911
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCc2[nH]c(=O)cc(n2)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H17N5O4/c1-10-8-14(23)20-13(19-10)6-7-18-16(25)11-2-4-12(5-3-11)22-9-15(24)21-17(22)26/h2-5,8H,6-7,9H2,1H3,(H,18,25)(H,19,20,23)(H,21,24,26)
• InChIKey: MORPHZUMGOGIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.845214
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.86313844
• LogD (pH = 7.4): -0.87756443
• Log P: -0.86293906
• 摩尔折射率: 93.0046 cm^3
• 极化性: 34.32961 Å^3
• 极化表面积: 119.97 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: 5
• 质子供体: 3
• Log P: -0.84
• LOG S: -2.38
• 极化表面积: 124.26 Å^2
• 可自由旋转的化学键: 5