5-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 491784
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H21N7S/c1-16(2,3)14-20-12-9(7-18-22(12)4)13(21-14)23-6-5-10-11(8-23)24-15(17)19-10/h7H,5-6,8H2,1-4H3,(H2,17,19)
• InChIKey: CCHVJTXTMQXCDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.750538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.411523
• LogD (pH = 7.4): 3.4486737
• Log P: 3.4491694
• 摩尔折射率: 107.4855 cm^3
• 极化性: 35.613514 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.24
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 2