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

• ChemBase编号: 588461
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c12c(n(nc1CO)C)CCN(c1c3c(n(nc3C)C)ncn1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C15H19N7O/c1-9-13-14(21(3)18-9)16-8-17-15(13)22-5-4-12-10(6-22)11(7-23)19-20(12)2/h8,23H,4-7H2,1-3H3
• InChIKey: PJESTSWKTDSXGD-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-methyl-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-methyl-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-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.012318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8541026
• LogD (pH = 7.4): -0.13028538
• Log P: -0.104549535
• 摩尔折射率: 110.3468 cm^3
• 极化性: 32.216064 Å^3
• 极化表面积: 84.89 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: -0.99
• LOG S: -2.34
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 2