8-methyl-2-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 795112
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C20H25N7/c1-25-10-5-20(6-11-25)7-12-27(14-20)19-16-13-22-26(2)18(16)23-17(24-19)15-3-8-21-9-4-15/h3-4,8-9,13H,5-7,10-12,14H2,1-2H3
• InChIKey: UHWKXCMRPPDSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-methyl-2-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane
• 别名: 8-methyl-2-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3864926
• LogD (pH = 7.4): -0.45803303
• Log P: 2.2136805
• 摩尔折射率: 128.8379 cm^3
• 极化性: 41.11768 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.68
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2