1-methyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 426104
• 分子式: C19H16N10
• 平均质量: 384.39734
• 单一同位素质量: 384.15594056
• SMILES: c12nc(nc(c1cnn2C)NCc1n(nnn1)c1ccccc1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1nnnn1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C19H16N10/c1-28-19-15(11-22-28)18(23-17(24-19)13-6-5-9-20-10-13)21-12-16-25-26-27-29(16)14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,21,23,24)
• InChIKey: NMLUIIRCRQAUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.552017
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0183642
• LogD (pH = 7.4): 2.0264604
• Log P: 2.0265648
• 摩尔折射率: 132.542 cm^3
• 极化性: 41.23454 Å^3
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.86
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 5