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

• ChemBase编号: 441854
• 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)NCc1c(n[nH]c1)c1ccc(cc1)OC)cnn2C
• Canonical SMILES: CCc1nc(NCc2c[nH]nc2c2ccc(cc2)OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7O/c1-4-16-23-18(15-11-22-26(2)19(15)24-16)20-9-13-10-21-25-17(13)12-5-7-14(27-3)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,21,25)(H,20,23,24)
• InChIKey: GEPCSSWSCYJIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-N-{[3-(4-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: 14.52552
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9154084
• LogD (pH = 7.4): 3.0574193
• Log P: 3.0595694
• 摩尔折射率: 117.192 cm^3
• 极化性: 40.39862 Å^3
• 极化表面积: 93.54 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: 2
• Log P: 2.19
• LOG S: -3.72
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 6