7-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 824867
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c12c(N3CC4(CNCC4)CCC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCC3(C2)CNCC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H26N6/c1-3-5-14-20-15-13(10-19-22(15)2)16(21-14)23-9-4-6-17(12-23)7-8-18-11-17/h10,18H,3-9,11-12H2,1-2H3
• InChIKey: OXODJEMASYNBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0544168
• LogD (pH = 7.4): -0.7510286
• Log P: 2.411301
• 摩尔折射率: 103.9873 cm^3
• 极化性: 35.336777 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.17
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3