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

• ChemBase编号: 682045
• 分子式: C17H19N9O
• 平均质量: 365.39246
• 单一同位素质量: 365.17125627
• SMILES: c12c(nc(nc1N(Cc1cc(c3nnn[nH]3)ccc1)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(Cc2cccc(c2)c2nnn[nH]2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N9O/c1-25(9-11-5-4-6-12(7-11)15-21-23-24-22-15)16-13-8-18-26(2)17(13)20-14(19-16)10-27-3/h4-8H,9-10H2,1-3H3,(H,21,22,23,24)
• InChIKey: ZRBGJPQJHARQTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.293979
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.959166
• LogD (pH = 7.4): 0.4915575
• Log P: 1.8410892
• 摩尔折射率: 125.7007 cm^3
• 极化性: 38.08682 Å^3
• 极化表面积: 110.53 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: 7
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.71
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6