7-methyl-2-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 750363
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C20H23N7O/c1-25-10-3-6-20(19(25)28)7-11-27(13-20)18-15-12-22-26(2)17(15)23-16(24-18)14-4-8-21-9-5-14/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3
• InChIKey: WFSPXQPXPOULSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7881116
• LogD (pH = 7.4): 1.7901694
• Log P: 1.7901956
• 摩尔折射率: 128.5152 cm^3
• 极化性: 40.79492 Å^3
• 极化表面积: 80.04 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: 0
• Log P: 0.1
• LOG S: -3.35
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2