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

• ChemBase编号: 352655
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c12c(c(nc(n1)c1ncccc1)NCc1c(OC)cccc1)c(nn2C)C
• Canonical SMILES: COc1ccccc1CNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H20N6O/c1-13-17-19(22-12-14-8-4-5-10-16(14)27-3)23-18(15-9-6-7-11-21-15)24-20(17)26(2)25-13/h4-11H,12H2,1-3H3,(H,22,23,24)
• InChIKey: JBVKZIXCLMJTDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.07745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2566707
• LogD (pH = 7.4): 3.2568038
• Log P: 3.2568054
• 摩尔折射率: 126.9628 cm^3
• 极化性: 40.19451 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.55
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5