N3-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase编号: 729963
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c12nc(nc(c1cnn2C)NCCCNc1cnccc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCNc1cccnc1)c1ccncc1
• InChI: InChI=1S/C19H20N8/c1-27-19-16(13-24-27)18(25-17(26-19)14-5-10-20-11-6-14)23-9-3-8-22-15-4-2-7-21-12-15/h2,4-7,10-13,22H,3,8-9H2,1H3,(H,23,25,26)
• InChIKey: QYQWXHGYBABHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC传统名: N3-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• 别名: N-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N'-3-pyridinyl-1,3-propanediamine

理论计算性质

JChem

• Acid pKa: 19.23438
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0152868
• LogD (pH = 7.4): 1.3233745
• Log P: 1.3298362
• 摩尔折射率: 128.6588 cm^3
• 极化性: 39.831276 Å^3
• 极化表面积: 93.44 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: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.75
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 7