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

• ChemBase编号: 768177
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12c(n(nc2)C)ncnc1Nc1cc(C(=O)N(CC=C)CC=C)ccc1
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)Nc1ncnc2c1cnn2C)CC=C
• InChI: InChI=1S/C19H20N6O/c1-4-9-25(10-5-2)19(26)14-7-6-8-15(11-14)23-17-16-12-22-24(3)18(16)21-13-20-17/h4-8,11-13H,1-2,9-10H2,3H3,(H,20,21,23)
• InChIKey: MXDZDDYPBIQQBE-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,N-bis(prop-2-en-1-yl)benzamide
• IUPAC传统名: 3-({1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-N,N-bis(prop-2-en-1-yl)benzamide
• 别名: N,N-diallyl-3-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.710725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.268462
• LogD (pH = 7.4): 2.6507986
• Log P: 2.6588109
• 摩尔折射率: 113.9029 cm^3
• 极化性: 38.080116 Å^3
• 极化表面积: 75.94 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: 2.79
• LOG S: -4.81
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7