2-amino-8-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 787040
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c12c(nc(nc1N1CCC3(N=C(NC3=O)N)CC1)C(C)(C)C)n(nc2)C
• Canonical SMILES: NC1=NC2(C(=O)N1)CCN(CC2)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H24N8O/c1-16(2,3)13-20-11-10(9-19-24(11)4)12(21-13)25-7-5-17(6-8-25)14(26)22-15(18)23-17/h9H,5-8H2,1-4H3,(H3,18,22,23,26)
• InChIKey: IDWJWZGCGWBOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-amino-8-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-amino-8-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.101733
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5549529
• LogD (pH = 7.4): 1.7779957
• Log P: 1.78139
• 摩尔折射率: 109.703 cm^3
• 极化性: 36.91783 Å^3
• 极化表面积: 114.32 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: 2
• Log P: -0.42
• LOG S: -2.75
• 极化表面积: 114.32 Å^2
• 可自由旋转的化学键: 2