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

• ChemBase编号: 778129
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: c12c(nc(nc1N(Cc1c(ccs1)C)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)Cc1sccc1C
• InChI: InChI=1S/C18H18N6S/c1-12-6-8-25-15(12)11-23(2)17-14-10-20-24(3)18(14)22-16(21-17)13-5-4-7-19-9-13/h4-10H,11H2,1-3H3
• InChIKey: XTIKVOUMIXPHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-N-[(3-methyl-2-thienyl)methyl]-6-(3-pyridinyl)-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): 3.9028249
• LogD (pH = 7.4): 3.9215014
• Log P: 3.9217443
• 摩尔折射率: 122.446 cm^3
• 极化性: 38.153137 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.21
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4