(3R)-1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 408741
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c12c(c(nc(n1)c1ncccc1)N1C[C@@H](CC1)O)c(nn2C)C
• Canonical SMILES: O[C@@H]1CCN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C16H18N6O/c1-10-13-15(21(2)20-10)18-14(12-5-3-4-7-17-12)19-16(13)22-8-6-11(23)9-22/h3-5,7,11,23H,6,8-9H2,1-2H3/t11-/m1/s1
• InChIKey: HBXGLPBQUNJSSX-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: (3R)-1-(1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829874
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6402962
• LogD (pH = 7.4): 1.6411247
• Log P: 1.6411353
• 摩尔折射率: 108.9807 cm^3
• 极化性: 33.496284 Å^3
• 极化表面积: 79.96 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: -0.35
• LOG S: -2.63
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2