1-methyl-5-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}piperidin-2-one

• ChemBase编号: 559081
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NC1CN(C(=O)CC1)C)cnn2C
• Canonical SMILES: O=C1CCC(CN1C)Nc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C20H24N6O/c1-25-13-15(9-11-18(25)27)22-19-16-12-21-26(2)20(16)24-17(23-19)10-8-14-6-4-3-5-7-14/h3-7,12,15H,8-11,13H2,1-2H3,(H,22,23,24)
• InChIKey: HHHJTHGWYORRMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}piperidin-2-one
• IUPAC传统名: 1-methyl-5-{[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}piperidin-2-one
• 别名: 1-methyl-5-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 17.755596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1675239
• LogD (pH = 7.4): 2.3095465
• Log P: 2.3116968
• 摩尔折射率: 117.2164 cm^3
• 极化性: 39.74126 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.42
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5