1-(5-tert-butyl-2-methoxyphenyl)-3-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]urea

• ChemBase编号: 680210
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)Nc1cc(C(C)(C)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1c[nH]c(=O)[nH]c1=O)C(C)(C)C
• InChI: InChI=1S/C17H22N4O4/c1-17(2,3)11-5-6-13(25-4)12(7-11)20-15(23)18-8-10-9-19-16(24)21-14(10)22/h5-7,9H,8H2,1-4H3,(H2,18,20,23)(H2,19,21,22,24)
• InChIKey: OURRGGRGRGUBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-tert-butyl-2-methoxyphenyl)-3-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]urea
• IUPAC传统名: 1-(5-tert-butyl-2-methoxyphenyl)-3-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]urea
• 别名: N-(5-tert-butyl-2-methoxyphenyl)-N'-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 9.666314
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.2665079
• LogD (pH = 7.4): 1.2642184
• Log P: 1.2665371
• 摩尔折射率: 93.4633 cm^3
• 极化性: 35.02215 Å^3
• 极化表面积: 108.56 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: 4
• Log P: 2.34
• LOG S: -3.72
• 极化表面积: 116.08 Å^2
• 可自由旋转的化学键: 5