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

• ChemBase编号: 858814
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c12c(n(nc2)C)ncnc1Nc1cc(C(=O)NCc2nc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cccc(c1)Nc1ncnc2c1cnn2C
• InChI: InChI=1S/C20H19N7O/c1-13-5-3-8-16(25-13)10-21-20(28)14-6-4-7-15(9-14)26-18-17-11-24-27(2)19(17)23-12-22-18/h3-9,11-12H,10H2,1-2H3,(H,21,28)(H,22,23,26)
• InChIKey: DCZQPJXMOCXLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-N-[(6-methylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 3-({1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-N-[(6-methylpyridin-2-yl)methyl]benzamide
• 别名: 3-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[(6-methyl-2-pyridinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.473661
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2155769
• LogD (pH = 7.4): 1.6830614
• Log P: 1.6922779
• 摩尔折射率: 117.2058 cm^3
• 极化性: 39.816616 Å^3
• 极化表面积: 97.62 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: 6
• 质子供体: 2
• Log P: 2.44
• LOG S: -5.75
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5