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

• ChemBase编号: 451998
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12nc(nc(c1cnn2C)NC1CC(=O)N(C1)CCC)c1ccncc1
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H21N7O/c1-3-8-25-11-13(9-15(25)26)21-17-14-10-20-24(2)18(14)23-16(22-17)12-4-6-19-7-5-12/h4-7,10,13H,3,8-9,11H2,1-2H3,(H,21,22,23)
• InChIKey: RYIQRZVDBUGAOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.072924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2615066
• LogD (pH = 7.4): 1.2635798
• Log P: 1.2636063
• 摩尔折射率: 121.0409 cm^3
• 极化性: 37.840954 Å^3
• 极化表面积: 88.83 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: 1
• Log P: -0.13
• LOG S: -2.96
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5