ethyl 5-{[(2,4-dimethylpyrimidin-5-yl)formamido]methyl}furan-2-carboxylate

• ChemBase编号: 775780
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(C(=O)NCc2oc(C(=O)OCC)cc2)c(nc(nc1)C)C
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C15H17N3O4/c1-4-21-15(20)13-6-5-11(22-13)7-17-14(19)12-8-16-10(3)18-9(12)2/h5-6,8H,4,7H2,1-3H3,(H,17,19)
• InChIKey: PTSFEYUIHJCATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(2,4-dimethylpyrimidin-5-yl)formamido]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[(2,4-dimethylpyrimidin-5-yl)formamido]methyl}furan-2-carboxylate
• 别名: ethyl 5-({[(2,4-dimethylpyrimidin-5-yl)carbonyl]amino}methyl)-2-furoate

理论计算性质

JChem

• Acid pKa: 13.326316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8307692
• LogD (pH = 7.4): 0.8310242
• Log P: 0.8310279
• 摩尔折射率: 79.5682 cm^3
• 极化性: 29.567173 Å^3
• 极化表面积: 94.32 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.8
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 6