N2-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 668824
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c12nc(nc(c1cnn2C)NCCNc1ncccc1C)c1ccncc1
• Canonical SMILES: Cc1cccnc1NCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H20N8/c1-13-4-3-7-21-16(13)22-10-11-23-18-15-12-24-27(2)19(15)26-17(25-18)14-5-8-20-9-6-14/h3-9,12H,10-11H2,1-2H3,(H,21,22)(H,23,25,26)
• InChIKey: DKQXYVRSBCHDCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: (3-methyl-2-pyridinyl)(2-{[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)amine

理论计算性质

JChem

• Acid pKa: 18.409336
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0383984
• LogD (pH = 7.4): 2.2101536
• Log P: 2.3829627
• 摩尔折射率: 129.1481 cm^3
• 极化性: 39.753788 Å^3
• 极化表面积: 93.44 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: 2
• Log P: 1.04
• LOG S: -2.72
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6