ethyl 5-{[(4,6-dimethylpyrimidin-2-yl)amino]methyl}furan-2-carboxylate

• ChemBase编号: 397015
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(oc(cc1)CNc1nc(cc(n1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H17N3O3/c1-4-19-13(18)12-6-5-11(20-12)8-15-14-16-9(2)7-10(3)17-14/h5-7H,4,8H2,1-3H3,(H,15,16,17)
• InChIKey: LAVXSNZUKJSOOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(4,6-dimethylpyrimidin-2-yl)amino]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[(4,6-dimethylpyrimidin-2-yl)amino]methyl}furan-2-carboxylate
• 别名: ethyl 5-{[(4,6-dimethylpyrimidin-2-yl)amino]methyl}-2-furoate

理论计算性质

JChem

• Acid pKa: 14.055418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3781244
• LogD (pH = 7.4): 1.5267687
• Log P: 1.5290457
• 摩尔折射率: 75.7 cm^3
• 极化性: 27.818422 Å^3
• 极化表面积: 77.25 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: 2.62
• LOG S: -3.44
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6