4-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenylmorpholine

• ChemBase编号: 374938
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1CC(OCC1)c1ccccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCOC(C1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H20N6O/c1-26-20-17(13-23-26)21(25-19(24-20)16-8-5-9-22-12-16)27-10-11-28-18(14-27)15-6-3-2-4-7-15/h2-9,12-13,18H,10-11,14H2,1H3
• InChIKey: LXPVEHLTHIQAML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenylmorpholine
• IUPAC传统名: 4-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenylmorpholine
• 别名: 1-methyl-4-(2-phenyl-4-morpholinyl)-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): 3.270767
• LogD (pH = 7.4): 3.2788546
• Log P: 3.278959
• 摩尔折射率: 129.2596 cm^3
• 极化性: 41.39377 Å^3
• 极化表面积: 68.96 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: 1.86
• LOG S: -3.5
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3