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

• ChemBase编号: 619881
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CC(NC(=O)C)CC1)c(nn2C)C
• Canonical SMILES: CC(=O)NC1CCN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C18H21N7O/c1-11-15-17(24(3)23-11)21-16(14-6-4-5-8-19-14)22-18(15)25-9-7-13(10-25)20-12(2)26/h4-6,8,13H,7,9-10H2,1-3H3,(H,20,26)
• InChIKey: WQGHCQURMKMTNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.360239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4105815
• LogD (pH = 7.4): 1.411427
• Log P: 1.4114379
• 摩尔折射率: 120.082 cm^3
• 极化性: 37.770752 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.88
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3