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

• ChemBase编号: 501850
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c12c(n(nc1C)C)ncnc2N1CCC2(N=C(NC2=O)C)CC1
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H19N7O/c1-9-11-12(21(3)20-9)16-8-17-13(11)22-6-4-15(5-7-22)14(23)18-10(2)19-15/h8H,4-7H2,1-3H3,(H,18,19,23)
• InChIKey: KGQOADOAIBHKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1,3-dimethyl-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-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-(1,3-dimethyl-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): -1.1227661
• LogD (pH = 7.4): -0.36915717
• Log P: -0.34142262
• 摩尔折射率: 97.1689 cm^3
• 极化性: 32.09848 Å^3
• 极化表面积: 88.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.59
• 极化表面积: 88.3 Å^2
• 可自由旋转的化学键: 1