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

• ChemBase编号: 856661
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12c(c(nc(n1)c1cnccc1)NCCCN1C(=O)CCC1)c(nn2C)C
• Canonical SMILES: O=C1CCCN1CCCNc1nc(nc2c1c(C)nn2C)c1cccnc1
• InChI: InChI=1S/C19H23N7O/c1-13-16-18(21-9-5-11-26-10-4-7-15(26)27)22-17(14-6-3-8-20-12-14)23-19(16)25(2)24-13/h3,6,8,12H,4-5,7,9-11H2,1-2H3,(H,21,22,23)
• InChIKey: BWQOAIZNGCDHJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.077356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.89971006
• LogD (pH = 7.4): 0.9078803
• Log P: 0.9079857
• 摩尔折射率: 126.31 cm^3
• 极化性: 39.603706 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: 0.29
• LOG S: -3.42
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6