ethyl 1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxylate

• ChemBase编号: 621911
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c12c(N3CC(C(=O)OCC)CCC3)nc(nc1n(nc2)C)CC
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc(CC)nc2c1cnn2C
• InChI: InChI=1S/C16H23N5O2/c1-4-13-18-14-12(9-17-20(14)3)15(19-13)21-8-6-7-11(10-21)16(22)23-5-2/h9,11H,4-8,10H2,1-3H3
• InChIKey: KNHRURWTFWACNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxylate
• 别名: ethyl 1-(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3763022
• LogD (pH = 7.4): 2.4627824
• Log P: 2.4640055
• 摩尔折射率: 99.645 cm^3
• 极化性: 33.480865 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 0.81
• LOG S: -2.21
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5