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

• ChemBase编号: 473841
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c12nc(nc(c1cnn2C)NCCNc1cnccc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCNc1cccnc1)c1ccncc1
• InChI: InChI=1S/C18H18N8/c1-26-18-15(12-23-26)17(22-10-9-21-14-3-2-6-20-11-14)24-16(25-18)13-4-7-19-8-5-13/h2-8,11-12,21H,9-10H2,1H3,(H,22,24,25)
• InChIKey: SIHPPYZPDXUHBJ-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-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: N-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N'-3-pyridinyl-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 18.412638
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9752966
• LogD (pH = 7.4): 1.2513298
• Log P: 1.2567807
• 摩尔折射率: 123.7934 cm^3
• 极化性: 37.988457 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: -0.86
• LOG S: -2.3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6