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

• ChemBase编号: 854010
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c12nc(nc(c1cnn2C)NCCNc1c(cncc1)C)c1cnccc1
• Canonical SMILES: Cc1cnccc1NCCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H20N8/c1-13-10-21-7-5-16(13)22-8-9-23-18-15-12-24-27(2)19(15)26-17(25-18)14-4-3-6-20-11-14/h3-7,10-12H,8-9H2,1-2H3,(H,21,22)(H,23,25,26)
• InChIKey: NORPXSLNJVAVFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.372112
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.73599654
• LogD (pH = 7.4): 0.8000971
• Log P: 1.7565877
• 摩尔折射率: 128.8346 cm^3
• 极化性: 39.75155 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: 1.25
• LOG S: -2.9
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6