9-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 384268
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c12c(nc(nc1N1CCC3(CCC1)CCNCC3)c1ccncc1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCCC2(CC1)CCNCC2)c1ccncc1
• InChI: InChI=1S/C21H27N7/c1-27-19-17(15-24-27)20(26-18(25-19)16-3-9-22-10-4-16)28-13-2-5-21(8-14-28)6-11-23-12-7-21/h3-4,9-10,15,23H,2,5-8,11-14H2,1H3
• InChIKey: ITZHXFKDLPVHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,9-diazaspiro[5.6]dodecane
• 别名: 9-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8770174
• LogD (pH = 7.4): -0.29549634
• Log P: 2.5002635
• 摩尔折射率: 132.8992 cm^3
• 极化性: 42.961613 Å^3
• 极化表面积: 71.76 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: 1.5
• LOG S: -2.23
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 2