6-(methoxymethyl)-N,1-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 839169
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12c(nc(nc1N(Cc1c3c(nccc3)ccc1)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(Cc2cccc3c2cccn3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H20N6O/c1-24(11-13-6-4-8-16-14(13)7-5-9-20-16)18-15-10-21-25(2)19(15)23-17(22-18)12-26-3/h4-10H,11-12H2,1-3H3
• InChIKey: OKNSESPHMJCAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N,1-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N,1-dimethyl-N-(quinolin-5-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N,1-dimethyl-N-(5-quinolinylmethyl)-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): 2.807143
• LogD (pH = 7.4): 2.8256721
• Log P: 2.8259137
• 摩尔折射率: 112.2598 cm^3
• 极化性: 39.35971 Å^3
• 极化表面积: 68.96 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: 1.44
• LOG S: -4.08
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5