1-methyl-N-{1-oxaspiro[4.5]decan-3-yl}-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 648216
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12nc(nc(c1cnn2C)NC1CC2(OC1)CCCCC2)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1COC2(C1)CCCCC2)c1cccnc1
• InChI: InChI=1S/C20H24N6O/c1-26-19-16(12-22-26)18(24-17(25-19)14-6-5-9-21-11-14)23-15-10-20(27-13-15)7-3-2-4-8-20/h5-6,9,11-12,15H,2-4,7-8,10,13H2,1H3,(H,23,24,25)
• InChIKey: NMTNQEHIPSCQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{1-oxaspiro[4.5]decan-3-yl}-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-{1-oxaspiro[4.5]decan-3-yl}-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-1-oxaspiro[4.5]dec-3-yl-6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.754026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4738388
• LogD (pH = 7.4): 2.4819357
• Log P: 2.4820402
• 摩尔折射率: 126.1814 cm^3
• 极化性: 40.278942 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.6
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 3