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

• ChemBase编号: 359080
• 分子式: C17H19N9
• 平均质量: 349.39306
• 单一同位素质量: 349.17634165
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NC(c1nnn[nH]1)C)cnn2C
• Canonical SMILES: CC(c1nnn[nH]1)Nc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C17H19N9/c1-11(15-22-24-25-23-15)19-16-13-10-18-26(2)17(13)21-14(20-16)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,19,20,21)(H,22,23,24,25)
• InChIKey: VLQWZNUTIPOGAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9818501
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1321418
• LogD (pH = 7.4): 0.9343036
• Log P: 1.2472506
• 摩尔折射率: 113.0547 cm^3
• 极化性: 36.56553 Å^3
• 极化表面积: 110.09 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: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.96
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 6