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

• ChemBase编号: 439700
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c12c(c(nc(n1)c1ncccc1)NCC(c1sccc1)OC)c(nn2C)C
• Canonical SMILES: COC(c1cccs1)CNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H20N6OS/c1-12-16-18(21-11-14(26-3)15-8-6-10-27-15)22-17(13-7-4-5-9-20-13)23-19(16)25(2)24-12/h4-10,14H,11H2,1-3H3,(H,21,22,23)
• InChIKey: ZVZSPUCCGGBGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.93806
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3054967
• LogD (pH = 7.4): 3.30563
• Log P: 3.3056316
• 摩尔折射率: 128.1032 cm^3
• 极化性: 40.700706 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.57
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6