N-(1H-imidazol-2-ylmethyl)-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 697266
• 分子式: C16H16N8
• 平均质量: 320.35184
• 单一同位素质量: 320.14979255
• SMILES: c12c(nc(nc1N(Cc1ncc[nH]1)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H16N8/c1-23(10-13-18-6-7-19-13)15-12-9-20-24(2)16(12)22-14(21-15)11-4-3-5-17-8-11/h3-9H,10H2,1-2H3,(H,18,19)
• InChIKey: SBJNTYPCDTUEIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.608426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.84268314
• LogD (pH = 7.4): 1.4957775
• Log P: 1.5212996
• 摩尔折射率: 112.7967 cm^3
• 极化性: 34.559742 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.81
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4