ethyl 4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxylate

• ChemBase编号: 840006
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CCN(C(=O)OCC)CC1)CC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H27N5O2/c1-5-14-11-16(23-17(20-14)12(3)13(4)21-23)19-15-7-9-22(10-8-15)18(24)25-6-2/h11,15,19H,5-10H2,1-4H3
• InChIKey: FXNAYFBPMXHBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.921218
• LogD (pH = 7.4): 1.9215349
• Log P: 1.9215388
• 摩尔折射率: 108.1663 cm^3
• 极化性: 36.574997 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.28
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5