6-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 504912
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12c(c(nc(n1)CC)NCc1cn(nc1)c1cc(OC)ccc1)cnn2C
• Canonical SMILES: CCc1nc(NCc2cnn(c2)c2cccc(c2)OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7O/c1-4-17-23-18(16-11-21-25(2)19(16)24-17)20-9-13-10-22-26(12-13)14-6-5-7-15(8-14)27-3/h5-8,10-12H,4,9H2,1-3H3,(H,20,23,24)
• InChIKey: AUTHDHUBBQQBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.58252
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5587378
• LogD (pH = 7.4): 2.7005174
• Log P: 2.7026646
• 摩尔折射率: 117.1021 cm^3
• 极化性: 39.72104 Å^3
• 极化表面积: 82.68 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: 1.88
• LOG S: -3.46
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 6