6-tert-butyl-1-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 630092
• 分子式: C18H21N7S
• 平均质量: 367.47124
• 单一同位素质量: 367.15791471
• SMILES: c12nc(nc(c1cnn2C)NCc1c(n[nH]c1)c1sccc1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1c[nH]nc1c1cccs1)C(C)(C)C
• InChI: InChI=1S/C18H21N7S/c1-18(2,3)17-22-15(12-10-21-25(4)16(12)23-17)19-8-11-9-20-24-14(11)13-6-5-7-26-13/h5-7,9-10H,8H2,1-4H3,(H,20,24)(H,19,22,23)
• InChIKey: JLXHTDVNFTYELQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.896046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.021742
• LogD (pH = 7.4): 4.021858
• Log P: 4.02186
• 摩尔折射率: 116.6942 cm^3
• 极化性: 40.23261 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.36
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5