3-{1-methyl-4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase编号: 774284
• 分子式: C17H16N8
• 平均质量: 332.36254
• 单一同位素质量: 332.14979255
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1CC(n2nccc2)C1
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CC(C1)n1cccn1)c1cccnc1
• InChI: InChI=1S/C17H16N8/c1-23-16-14(9-20-23)17(22-15(21-16)12-4-2-5-18-8-12)24-10-13(11-24)25-7-3-6-19-25/h2-9,13H,10-11H2,1H3
• InChIKey: HCFXYQJIMTUQTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-methyl-4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 3-{1-methyl-4-[3-(pyrazol-1-yl)azetidin-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 1-methyl-4-[3-(1H-pyrazol-1-yl)-1-azetidinyl]-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8013258
• LogD (pH = 7.4): 1.8095325
• Log P: 1.8096383
• 摩尔折射率: 126.5959 cm^3
• 极化性: 35.588604 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.77
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 3