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

• ChemBase编号: 717653
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c12nc(nc(c1cnn2C)NCC(c1sccc1)OC)C(C)C
• Canonical SMILES: COC(c1cccs1)CNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C16H21N5OS/c1-10(2)14-19-15(11-8-18-21(3)16(11)20-14)17-9-12(22-4)13-6-5-7-23-13/h5-8,10,12H,9H2,1-4H3,(H,17,19,20)
• InChIKey: ABBTYMXNKLOJIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.429052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2937098
• LogD (pH = 7.4): 3.2938478
• Log P: 3.2938495
• 摩尔折射率: 104.4553 cm^3
• 极化性: 35.00705 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.74
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6