3-{3-amino-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-N,N-diethylbenzamide

• ChemBase编号: 767299
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(c(c(c(n1)C)c1cc(C(=O)N(CC)CC)ccc1)C)c(n[nH]2)N
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1c(C)nc2c(c1C)c(N)n[nH]2)CC
• InChI: InChI=1S/C19H23N5O/c1-5-24(6-2)19(25)14-9-7-8-13(10-14)15-11(3)16-17(20)22-23-18(16)21-12(15)4/h7-10H,5-6H2,1-4H3,(H3,20,21,22,23)
• InChIKey: NTQASXSORBSWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-amino-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-N,N-diethylbenzamide
• IUPAC传统名: 3-{3-amino-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-N,N-diethylbenzamide
• 别名: 3-(3-amino-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-N,N-diethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.43873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.513199
• LogD (pH = 7.4): 2.5152283
• Log P: 2.5152543
• 摩尔折射率: 102.0206 cm^3
• 极化性: 38.895367 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.1
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4