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

• ChemBase编号: 850318
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)NCCn2c(C)cc(nc2=O)C)cc(c1OC)OC
• InChI: InChI=1S/C18H24N4O5/c1-11-8-12(2)22(18(24)20-11)7-6-19-17(23)21-13-9-14(25-3)16(27-5)15(10-13)26-4/h8-10H,6-7H2,1-5H3,(H2,19,21,23)
• InChIKey: DXDQHUUSQQXTSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.312714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.49196526
• LogD (pH = 7.4): 0.4919649
• Log P: 0.4919654
• 摩尔折射率: 102.1861 cm^3
• 极化性: 37.831852 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.41
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 7