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

• ChemBase编号: 459587
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(nc(nc1N(CC(=O)NCCCC)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CCCCNC(=O)CN(c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C18H23N7O/c1-4-5-9-20-15(26)12-24(2)17-14-11-21-25(3)18(14)23-16(22-17)13-7-6-8-19-10-13/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,20,26)
• InChIKey: XGXBBLNGLXTOLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.252971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9979861
• LogD (pH = 7.4): 2.0158527
• Log P: 2.016085
• 摩尔折射率: 122.5794 cm^3
• 极化性: 38.569572 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.52
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7