1-(5-acetyl-2-methoxyphenyl)-3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea

• ChemBase编号: 865519
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc(C(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCn1c(C)cc(nc1=O)C)C(=O)C
• InChI: InChI=1S/C18H22N4O4/c1-11-9-12(2)22(18(25)20-11)8-7-19-17(24)21-15-10-14(13(3)23)5-6-16(15)26-4/h5-6,9-10H,7-8H2,1-4H3,(H2,19,21,24)
• InChIKey: UQYXKTVEBVHJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetyl-2-methoxyphenyl)-3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(5-acetyl-2-methoxyphenyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea
• 别名: N-(5-acetyl-2-methoxyphenyl)-N'-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.838327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36495516
• LogD (pH = 7.4): 0.3649404
• Log P: 0.36495546
• 摩尔折射率: 99.6625 cm^3
• 极化性: 36.501694 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.36
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6