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

• ChemBase编号: 774956
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12c(c(nc(n1)c1ncccc1)N(CCC(=O)NC)C)c(nn2C)C
• Canonical SMILES: CNC(=O)CCN(c1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C17H21N7O/c1-11-14-16(23(3)10-8-13(25)18-2)20-15(12-7-5-6-9-19-12)21-17(14)24(4)22-11/h5-7,9H,8,10H2,1-4H3,(H,18,25)
• InChIKey: PEYSTWDKYUUJRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino}-N-methylpropanamide
• IUPAC传统名: 3-{[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino}-N-methylpropanamide
• 别名: N~3~-[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.576831
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5305395
• LogD (pH = 7.4): 1.5314622
• Log P: 1.531474
• 摩尔折射率: 117.6247 cm^3
• 极化性: 36.656803 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: 0.03
• LOG S: -3.01
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5