1-(3-{[1-methyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one

• ChemBase编号: 858551
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12nc(nc(c1cnn2C)NCCCN1C(=O)CCC1)c1ncccc1
• Canonical SMILES: O=C1CCCN1CCCNc1nc(nc2c1cnn2C)c1ccccn1
• InChI: InChI=1S/C18H21N7O/c1-24-18-13(12-21-24)16(20-9-5-11-25-10-4-7-15(25)26)22-17(23-18)14-6-2-3-8-19-14/h2-3,6,8,12H,4-5,7,9-11H2,1H3,(H,20,22,23)
• InChIKey: JCEHJHAYFUSBJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[1-methyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{[1-methyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• 别名: 1-(3-{[1-methyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.993902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0943199
• LogD (pH = 7.4): 1.0943702
• Log P: 1.094371
• 摩尔折射率: 121.3465 cm^3
• 极化性: 37.850418 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.92
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6