2-[({3-[4-(furan-3-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]phenyl}methyl)(methyl)amino]-N,N-dimethylacetamide

• ChemBase编号: 336636
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c([nH]c(=O)cc1c1cocc1)c1cc(CN(CC(=O)N(C)C)C)ccc1
• Canonical SMILES: CN(CC(=O)N(C)C)Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1ccoc1
• InChI: InChI=1S/C20H22N4O3/c1-23(2)19(26)12-24(3)11-14-5-4-6-15(9-14)20-21-17(10-18(25)22-20)16-7-8-27-13-16/h4-10,13H,11-12H2,1-3H3,(H,21,22,25)
• InChIKey: OEIUFJQCUWJEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-[4-(furan-3-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]phenyl}methyl)(methyl)amino]-N,N-dimethylacetamide
• IUPAC传统名: 2-[({3-[4-(furan-3-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl}methyl)(methyl)amino]-N,N-dimethylacetamide
• 别名: 2-[{3-[4-(3-furyl)-6-oxo-1,6-dihydropyrimidin-2-yl]benzyl}(methyl)amino]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 9.045762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7808361
• LogD (pH = 7.4): 0.65164787
• Log P: 0.75619745
• 摩尔折射率: 104.4596 cm^3
• 极化性: 38.957718 Å^3
• 极化表面积: 78.15 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: 1
• Log P: 1.55
• LOG S: -3.19
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 6