N-[(3-methoxyphenyl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 659046
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(OC)ccc1)c1ccncc1
• Canonical SMILES: COc1cccc(c1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H18N6O/c1-25-19-16(12-22-25)18(21-11-13-4-3-5-15(10-13)26-2)23-17(24-19)14-6-8-20-9-7-14/h3-10,12H,11H2,1-2H3,(H,21,23,24)
• InChIKey: VTOKEEOGERRFIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(3-methoxybenzyl)-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.525135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6668644
• LogD (pH = 7.4): 2.668938
• Log P: 2.6689644
• 摩尔折射率: 122.7433 cm^3
• 极化性: 38.422127 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.8
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5