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

• ChemBase编号: 677984
• 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)c1ccncc1
• Canonical SMILES: O=C1CCCN1CCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H21N7O/c1-24-18-14(12-21-24)17(20-7-3-11-25-10-2-4-15(25)26)22-16(23-18)13-5-8-19-9-6-13/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,20,22,23)
• InChIKey: DARTXXKHZHSYFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.233637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.70515275
• LogD (pH = 7.4): 0.7072312
• Log P: 0.7072578
• 摩尔折射率: 121.7185 cm^3
• 极化性: 37.84099 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: -0.36
• LOG S: -2.77
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6