3-{4-[4-methoxy-4-(prop-2-en-1-yl)piperidin-1-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase编号: 759047
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(nc(nc1N1CCC(CC1)(OC)CC=C)c1cnccc1)n(nc2)C
• Canonical SMILES: C=CCC1(OC)CCN(CC1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C20H24N6O/c1-4-7-20(27-3)8-11-26(12-9-20)19-16-14-22-25(2)18(16)23-17(24-19)15-6-5-10-21-13-15/h4-6,10,13-14H,1,7-9,11-12H2,2-3H3
• InChIKey: DJJFFCDCBXHOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-methoxy-4-(prop-2-en-1-yl)piperidin-1-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 3-{4-[4-methoxy-4-(prop-2-en-1-yl)piperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 4-(4-allyl-4-methoxy-1-piperidinyl)-1-methyl-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): 2.4901602
• LogD (pH = 7.4): 2.5092838
• Log P: 2.5095327
• 摩尔折射率: 128.1851 cm^3
• 极化性: 40.76873 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.33
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5