ethyl 1-{6-methylpyrazolo[1,5-a]pyrimidine-3-amido}cyclobutane-1-carboxylate

• ChemBase编号: 777984
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c12c(C(=O)NC3(C(=O)OCC)CCC3)cnn1cc(cn2)C
• Canonical SMILES: CCOC(=O)C1(CCC1)NC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C15H18N4O3/c1-3-22-14(21)15(5-4-6-15)18-13(20)11-8-17-19-9-10(2)7-16-12(11)19/h7-9H,3-6H2,1-2H3,(H,18,20)
• InChIKey: UJPDUBBAURENAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{6-methylpyrazolo[1,5-a]pyrimidine-3-amido}cyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-{6-methylpyrazolo[1,5-a]pyrimidine-3-amido}cyclobutane-1-carboxylate
• 别名: ethyl 1-{[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]amino}cyclobutanecarboxylate

理论计算性质

JChem

• Acid pKa: 12.972724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3596728
• LogD (pH = 7.4): 1.3596749
• Log P: 1.359676
• 摩尔折射率: 90.2442 cm^3
• 极化性: 29.99286 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.12
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5