6-tert-butyl-1-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 694381
• 分子式: C15H21N7S2
• 平均质量: 363.50414
• 单一同位素质量: 363.12998571
• SMILES: c12nc(nc(c1cnn2C)NCCSc1sc(nn1)C)C(C)(C)C
• Canonical SMILES: Cc1nnc(s1)SCCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C15H21N7S2/c1-9-20-21-14(24-9)23-7-6-16-11-10-8-17-22(5)12(10)19-13(18-11)15(2,3)4/h8H,6-7H2,1-5H3,(H,16,18,19)
• InChIKey: PEIKSIZPWKULHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.842812
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.92154
• LogD (pH = 7.4): 2.921643
• Log P: 2.9216444
• 摩尔折射率: 113.0364 cm^3
• 极化性: 37.43785 Å^3
• 极化表面积: 81.41 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: 2.71
• LOG S: -4.17
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6