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

• ChemBase编号: 823974
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: c12c(n(nc1CO)C)CCN(c1c3c(nc(n1)c1ccncc1)n(nc3)C)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C19H20N8O/c1-25-16-5-8-27(10-14(16)15(11-28)24-25)19-13-9-21-26(2)18(13)22-17(23-19)12-3-6-20-7-4-12/h3-4,6-7,9,28H,5,8,10-11H2,1-2H3
• InChIKey: BRZUXNIYKKKVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-methyl-5-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {1-methyl-5-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {1-methyl-5-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.95600253
• LogD (pH = 7.4): 0.9580897
• Log P: 0.9581165
• 摩尔折射率: 139.0095 cm^3
• 极化性: 39.808136 Å^3
• 极化表面积: 97.78 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: 6
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.35
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 3