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

• ChemBase编号: 786368
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12c(nc(nc1N1CCC3(N=C(NC3=O)C)CC1)C(C)(C)C)n(nc2)C
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H25N7O/c1-11-20-16(26)18(23-11)6-8-25(9-7-18)14-12-10-19-24(5)13(12)21-15(22-14)17(2,3)4/h10H,6-9H2,1-5H3,(H,20,23,26)
• InChIKey: LWFWJTQKSGOWRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.248343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8754265
• LogD (pH = 7.4): 1.9367231
• Log P: 1.9375485
• 摩尔折射率: 110.9042 cm^3
• 极化性: 37.60512 Å^3
• 极化表面积: 88.3 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: 1
• Log P: 0.09
• LOG S: -3.18
• 极化表面积: 88.3 Å^2
• 可自由旋转的化学键: 2