ethyl 1-(2-ethylpyrimidine-5-amido)cyclobutane-1-carboxylate

• ChemBase编号: 612468
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: C(=O)(NC1(C(=O)OCC)CCC1)c1cnc(nc1)CC
• Canonical SMILES: CCOC(=O)C1(CCC1)NC(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C14H19N3O3/c1-3-11-15-8-10(9-16-11)12(18)17-14(6-5-7-14)13(19)20-4-2/h8-9H,3-7H2,1-2H3,(H,17,18)
• InChIKey: CYQOWDSWFNMTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-ethylpyrimidine-5-amido)cyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-(2-ethylpyrimidine-5-amido)cyclobutane-1-carboxylate
• 别名: ethyl 1-{[(2-ethylpyrimidin-5-yl)carbonyl]amino}cyclobutanecarboxylate

理论计算性质

JChem

• Acid pKa: 13.345305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0659697
• LogD (pH = 7.4): 1.0659813
• Log P: 1.0659819
• 摩尔折射率: 73.403 cm^3
• 极化性: 27.965223 Å^3
• 极化表面积: 81.18 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: 1.7
• LOG S: -2.67
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6