3-(2-methoxyethyl)-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 603764
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c12c(N3CC(CCC3)CCOC)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCC(C2)CCOC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H27N5O/c1-4-6-15-19-16-14(11-18-21(16)2)17(20-15)22-9-5-7-13(12-22)8-10-23-3/h11,13H,4-10,12H2,1-3H3
• InChIKey: YBGQSVGKDWROJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(2-methoxyethyl)-1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidine
• 别名: 4-[3-(2-methoxyethyl)-1-piperidinyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.906719
• LogD (pH = 7.4): 3.0059633
• Log P: 3.0073893
• 摩尔折射率: 104.3949 cm^3
• 极化性: 35.23117 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.64
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6