ethyl 4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-amido}piperidine-1-carboxylate

• ChemBase编号: 859833
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: n12c(=O)c(C(=O)NC3CCN(C(=O)OCC)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C16H21N5O4/c1-3-25-16(24)20-6-4-11(5-7-20)18-14(22)12-9-17-13-8-10(2)19-21(13)15(12)23/h8-9,11,17H,3-7H2,1-2H3,(H,18,22)
• InChIKey: XUGUUOLLVRQXII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-amido}piperidine-1-carboxylate
• 别名: ethyl 4-{[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.893759
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.529289
• LogD (pH = 7.4): -0.52941954
• Log P: -0.5292872
• 摩尔折射率: 90.3061 cm^3
• 极化性: 33.724308 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -2.13
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4