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

• ChemBase编号: 606134
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1CC(O)(CCC1)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCCC(C1)(C)O)c1cccnc1
• InChI: InChI=1S/C17H20N6O/c1-17(24)6-4-8-23(11-17)16-13-10-19-22(2)15(13)20-14(21-16)12-5-3-7-18-9-12/h3,5,7,9-10,24H,4,6,8,11H2,1-2H3
• InChIKey: HABIMKFAKYDWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 3-methyl-1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-ol
• 别名: 3-methyl-1-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.670526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6755857
• LogD (pH = 7.4): 1.6836743
• Log P: 1.6837786
• 摩尔折射率: 114.044 cm^3
• 极化性: 35.409554 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: 0.3
• LOG S: -3.13
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2