N-{2-chloro-4-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]phenyl}-2,2-dimethylpropanamide

• ChemBase编号: 503155
• 分子式: C17H19ClN4O4
• 平均质量: 378.81016
• 单一同位素质量: 378.10948279
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)Cl
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(c(c1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H19ClN4O4/c1-17(2,3)15(25)20-12-5-4-10(8-11(12)18)19-14(24)9-22-7-6-13(23)21-16(22)26/h4-8H,9H2,1-3H3,(H,19,24)(H,20,25)(H,21,23,26)
• InChIKey: XQDKMJXZRDMQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-chloro-4-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]phenyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-chloro-4-[2-(2,4-dioxo-3H-pyrimidin-1-yl)acetamido]phenyl}-2,2-dimethylpropanamide
• 别名: N-(2-chloro-4-{[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]amino}phenyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 9.495667
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9219184
• LogD (pH = 7.4): 1.9185311
• Log P: 1.9219618
• 摩尔折射率: 98.5981 cm^3
• 极化性: 36.431858 Å^3
• 极化表面积: 107.61 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: 3
• Log P: 0.57
• LOG S: -2.45
• 极化表面积: 113.06 Å^2
• 可自由旋转的化学键: 5