1-methyl-N-{3-[methyl(phenyl)amino]propyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 841767
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c12nc(nc(c1cnn2C)NCCCN(c1ccccc1)C)c1ccncc1
• Canonical SMILES: CN(c1ccccc1)CCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C21H23N7/c1-27(17-7-4-3-5-8-17)14-6-11-23-20-18-15-24-28(2)21(18)26-19(25-20)16-9-12-22-13-10-16/h3-5,7-10,12-13,15H,6,11,14H2,1-2H3,(H,23,25,26)
• InChIKey: JECOQKJIIFMIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{3-[methyl(phenyl)amino]propyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-{3-[methyl(phenyl)amino]propyl}-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-N'-(1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-phenylpropane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 19.233759
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.93887
• LogD (pH = 7.4): 3.204716
• Log P: 3.209395
• 摩尔折射率: 135.0505 cm^3
• 极化性: 42.58626 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.71
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7