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

• ChemBase编号: 623709
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c12c(nc(nc1N(Cc1c(ccs1)C)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(Cc2sccc2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H19N5OS/c1-10-5-6-22-12(10)8-19(2)14-11-7-16-20(3)15(11)18-13(17-14)9-21-4/h5-7H,8-9H2,1-4H3
• InChIKey: SWENQKFSZLZSRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0818605
• LogD (pH = 7.4): 3.0825927
• Log P: 3.082602
• 摩尔折射率: 100.2696 cm^3
• 极化性: 33.163097 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.98
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5