6-tert-butyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 625025
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c12nc(nc(c1cnn2C)NCc1nc2n(c1)CCS2)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1nc2n(c1)CCS2)C(C)(C)C
• InChI: InChI=1S/C16H21N7S/c1-16(2,3)14-20-12(11-8-18-22(4)13(11)21-14)17-7-10-9-23-5-6-24-15(23)19-10/h8-9H,5-7H2,1-4H3,(H,17,20,21)
• InChIKey: KEYBDCQUCPWVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.589703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.13838
• LogD (pH = 7.4): 3.1804376
• Log P: 3.1810021
• 摩尔折射率: 109.1484 cm^3
• 极化性: 36.570427 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 1.15
• LOG S: -4.55
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4