N,1-dimethyl-6-(2-phenylethyl)-N-(1H-pyrazol-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 714904
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c12c(nc(nc1N(Cc1n[nH]cc1)C)CCc1ccccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(CCc2ccccc2)nc2c1cnn2C)Cc1n[nH]cc1
• InChI: InChI=1S/C19H21N7/c1-25(13-15-10-11-20-24-15)18-16-12-21-26(2)19(16)23-17(22-18)9-8-14-6-4-3-5-7-14/h3-7,10-12H,8-9,13H2,1-2H3,(H,20,24)
• InChIKey: FBOGAZUNTZLOEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.491128
• LogD (pH = 7.4): 3.5924165
• Log P: 3.5938747
• 摩尔折射率: 114.3732 cm^3
• 极化性: 38.29459 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.46
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6