6-({[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)pyrimidin-4-ol

• ChemBase编号: 827078
• 分子式: C17H16N8O
• 平均质量: 348.36194
• 单一同位素质量: 348.14470717
• SMILES: c12c(c(nc(n1)c1ncccc1)NCc1cc(ncn1)O)c(nn2C)C
• Canonical SMILES: Oc1ncnc(c1)CNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C17H16N8O/c1-10-14-16(19-8-11-7-13(26)21-9-20-11)22-15(12-5-3-4-6-18-12)23-17(14)25(2)24-10/h3-7,9H,8H2,1-2H3,(H,19,22,23)(H,20,21,26)
• InChIKey: BJOAPJMGNSHZFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)pyrimidin-4-ol
• IUPAC传统名: 6-({[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)pyrimidin-4-ol
• 别名: 6-({[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.683317
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.9450623
• LogD (pH = 7.4): 1.9451736
• Log P: 1.9451973
• 摩尔折射率: 118.9361 cm^3
• 极化性: 36.497097 Å^3
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.24
• LOG S: -1.99
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 4