2-amino-8-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 522411
• 分子式: C18H19N9O
• 平均质量: 377.40316
• 单一同位素质量: 377.17125627
• SMILES: c12c(nc(nc1N1CCC3(N=C(NC3=O)N)CC1)c1cnccc1)n(nc2)C
• Canonical SMILES: NC1=NC2(C(=O)N1)CCN(CC2)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H19N9O/c1-26-14-12(10-21-26)15(23-13(22-14)11-3-2-6-20-9-11)27-7-4-18(5-8-27)16(28)24-17(19)25-18/h2-3,6,9-10H,4-5,7-8H2,1H3,(H3,19,24,25,28)
• InChIKey: RQWLZLPPCPBFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[1-methyl-6-(pyridin-3-yl)-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-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-amino-8-[1-methyl-6-(3-pyridinyl)-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: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.39868397
• LogD (pH = 7.4): 0.6120186
• Log P: 0.6154168
• 摩尔折射率: 124.6304 cm^3
• 极化性: 38.99858 Å^3
• 极化表面积: 127.21 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: 6
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.71
• 极化表面积: 127.21 Å^2
• 可自由旋转的化学键: 2