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

• ChemBase编号: 556504
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12c(N3CC(C(=O)OCC)CCC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc(CCC)nc2c1cnn2C
• InChI: InChI=1S/C17H25N5O2/c1-4-7-14-19-15-13(10-18-21(15)3)16(20-14)22-9-6-8-12(11-22)17(23)24-5-2/h10,12H,4-9,11H2,1-3H3
• InChIKey: DRWGKJXWPJDPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxylate
• 别名: ethyl 1-(1-methyl-6-propyl-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): 2.8029327
• LogD (pH = 7.4): 2.8831193
• Log P: 2.8842447
• 摩尔折射率: 104.246 cm^3
• 极化性: 35.31757 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 1.35
• LOG S: -2.77
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6