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

• ChemBase编号: 714873
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12c(c(nc(n1)c1cnccc1)NCCN1C(=O)CCC1)c(nn2C)C
• Canonical SMILES: O=C1CCCN1CCNc1nc(nc2c1c(C)nn2C)c1cccnc1
• InChI: InChI=1S/C18H21N7O/c1-12-15-17(20-8-10-25-9-4-6-14(25)26)21-16(13-5-3-7-19-11-13)22-18(15)24(2)23-12/h3,5,7,11H,4,6,8-10H2,1-2H3,(H,20,21,22)
• InChIKey: DAPFJEALXDAPND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.243273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.82665515
• LogD (pH = 7.4): 0.83482486
• Log P: 0.8349302
• 摩尔折射率: 121.4446 cm^3
• 极化性: 37.76352 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: -0.04
• LOG S: -3.04
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5