3-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 643647
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: c12c(n(nc2)C)ncnc1Nc1cc(C(=O)NCc2ncc(nc2)C)ccc1
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cccc(c1)Nc1ncnc2c1cnn2C
• InChI: InChI=1S/C19H18N8O/c1-12-7-21-15(8-20-12)9-22-19(28)13-4-3-5-14(6-13)26-17-16-10-25-27(2)18(16)24-11-23-17/h3-8,10-11H,9H2,1-2H3,(H,22,28)(H,23,24,26)
• InChIKey: XSVPDCZCMJISDR-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-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-3-({1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)benzamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-3-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.451369
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.08423692
• LogD (pH = 7.4): 0.46659288
• Log P: 0.47460544
• 摩尔折射率: 115.0489 cm^3
• 极化性: 38.93521 Å^3
• 极化表面积: 110.51 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: 7
• 质子供体: 2
• Log P: 1.49
• LOG S: -5.2
• 极化表面积: 110.51 Å^2
• 可自由旋转的化学键: 5