(5-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 722246
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c12c(n(nc1CO)CC)CCN(c1c3c(n(nc3C)C)ncn1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1ncnc2c1c(C)nn2C)CC
• InChI: InChI=1S/C16H21N7O/c1-4-23-13-5-6-22(7-11(13)12(8-24)20-23)16-14-10(2)19-21(3)15(14)17-9-18-16/h9,24H,4-8H2,1-3H3
• InChIKey: IAABGUQEHXAUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (5-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: [5-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.011136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4972926
• LogD (pH = 7.4): 0.22652261
• Log P: 0.25225842
• 摩尔折射率: 115.0954 cm^3
• 极化性: 34.05077 Å^3
• 极化表面积: 84.89 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: -0.45
• LOG S: -2.51
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 3