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

• ChemBase编号: 477005
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2C)C)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C15H16N6O/c1-9-12-14(20(2)19-9)17-13(11-5-3-4-6-16-11)18-15(12)21-7-10(22)8-21/h3-6,10,22H,7-8H2,1-2H3
• InChIKey: QUMAGCVMCWJFQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.760443
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5679479
• LogD (pH = 7.4): 1.5680782
• Log P: 1.5680798
• 摩尔折射率: 104.1153 cm^3
• 极化性: 31.65609 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: -0.62
• LOG S: -2.11
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2