N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 830146
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c12nc(nc(c1cnn2C)NCCc1cc(OC)ccc1)c1ccncc1
• Canonical SMILES: COc1cccc(c1)CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C20H20N6O/c1-26-20-17(13-23-26)19(24-18(25-20)15-7-9-21-10-8-15)22-11-6-14-4-3-5-16(12-14)27-2/h3-5,7-10,12-13H,6,11H2,1-2H3,(H,22,24,25)
• InChIKey: KRPGPGVXSZYQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.031809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9411595
• LogD (pH = 7.4): 2.9432375
• Log P: 2.943264
• 摩尔折射率: 127.4983 cm^3
• 极化性: 40.190777 Å^3
• 极化表面积: 77.75 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: 1.94
• LOG S: -4.58
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6