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

• ChemBase编号: 774873
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCc1ncc[nH]1)cnn2C
• Canonical SMILES: Cn1ncc2c1nc(CCc1ccccc1)nc2NCc1ncc[nH]1
• InChI: InChI=1S/C18H19N7/c1-25-18-14(11-22-25)17(21-12-16-19-9-10-20-16)23-15(24-18)8-7-13-5-3-2-4-6-13/h2-6,9-11H,7-8,12H2,1H3,(H,19,20)(H,21,23,24)
• InChIKey: NADPUNLZXRDCSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6142435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7007525
• LogD (pH = 7.4): 2.46468
• Log P: 2.4922922
• 摩尔折射率: 109.255 cm^3
• 极化性: 36.45966 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 1.61
• LOG S: -3.01
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6