1-methyl-6-(propan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 693907
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(c(c(c1)OC)OC)OC)C(C)C
• Canonical SMILES: COc1cc(CNc2nc(nc3c2cnn3C)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C19H25N5O3/c1-11(2)17-22-18(13-10-21-24(3)19(13)23-17)20-9-12-7-14(25-4)16(27-6)15(8-12)26-5/h7-8,10-11H,9H2,1-6H3,(H,20,22,23)
• InChIKey: ORNRKRXBGWYPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(propan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-(3,4,5-trimethoxybenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.720459
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8527205
• LogD (pH = 7.4): 2.8528535
• Log P: 2.8528552
• 摩尔折射率: 116.2413 cm^3
• 极化性: 39.534973 Å^3
• 极化表面积: 83.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.75
• 极化表面积: 83.32 Å^2
• 可自由旋转的化学键: 7