N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 608642
• 分子式: C19H21N7S
• 平均质量: 379.48194
• 单一同位素质量: 379.15791471
• SMILES: c12nc(nc(c1cnn2C)NCC(c1sccc1)N(C)C)c1ccncc1
• Canonical SMILES: CN(C(c1cccs1)CNc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C19H21N7S/c1-25(2)15(16-5-4-10-27-16)12-21-18-14-11-22-26(3)19(14)24-17(23-18)13-6-8-20-9-7-13/h4-11,15H,12H2,1-3H3,(H,21,23,24)
• InChIKey: VCQVEYLGBZSMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N~1~,N~1~-dimethyl-N~2~-(1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-(2-thienyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 17.909014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.054991852
• LogD (pH = 7.4): 1.7288378
• Log P: 2.837724
• 摩尔折射率: 130.8593 cm^3
• 极化性: 41.604313 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.75
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6