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

• ChemBase编号: 670975
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: c12c(nc(nc1N(Cc1n(ccn1)C)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(Cc2nccn2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H19N7O/c1-19-6-5-15-12(19)8-20(2)13-10-7-16-21(3)14(10)18-11(17-13)9-22-4/h5-7H,8-9H2,1-4H3
• InChIKey: RWHORTUDGPMBTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3450277
• LogD (pH = 7.4): 0.8996538
• Log P: 0.9177442
• 摩尔折射率: 95.517 cm^3
• 极化性: 31.33557 Å^3
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.97
• LOG S: -1.88
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 5